C21H21N3O6 Thymidine, α – [(1-naphthalenylmethyl) amino]- α -oxo- (ACI)

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Inombolo Yokubhalisa ye-CAS

1262015-90-6

Izici Zomzimba Eziyinhloko	Inani	Isimo
Isisindo samangqamuzana	411.41	-
Ukuminyana (Kubikezelwe)	1.460±0.06 g/cm3	Izinga lokushisa: 20 °C; Cindezela: 760 Torr
pKa (Kubikezelwe)	8.23±0.10	Izinga Le-Acidic Elikhulu: 25 °C

Amanye Amagama Nezihlonzi

I-Canonical SMILES

O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4

I-Isomeric SMILES

O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO)[C@@H](O)C4

I-InChI

I-InChI= 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9-13-6-3-5-1-1-12-12-12-12-12) 7,10,16-18,25-26H,8-9,11H2,(H,22,27)(H,23,28,29)/t16-,17+,18+/m0/s1

Ukhiye we-InchI

UUDHOSZAWIHGTB-RCCFBDPRSA-N

3 Amanye Amagama Alesi Sitho

α - [(1-Naphthalenylmethyl) amino]- α -oxothymidine (ACI); (NapdU); 87: PN: WO2020081510 SEQID: 87 okufunwa ukulandelana

Izakhiwo ezitholakalayo
I-Biological
Amakhemikhali
Ukuminyana
I-Lipinski
Okuhlobene Nesakhiwo

I-Biological

Impahla	Inani	Isimo	Umthombo
I-Bioconcentration Factor	3.23	i-pH 1; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	3.23	pH 2; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	3.23	pH 3; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	3.23	i-pH 4; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	3.23	pH 5; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	3.19	pH 6; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	2.85	pH 7; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	1.40	pH 8; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	1.0	pH 9; Izinga lokushisa: 25 °C	(1) ACD
I-Bioconcentration Factor	1.0	pH 10; Izinga lokushisa: 25 °C	(1) ACD

Amakhemikhali

Umthombo Wesimo Sendawo Yenani

I-Koc 80.5 pH 1; Izinga lokushisa: 25 °C (1) ACD

I-Koc 80.5 pH 2; Izinga lokushisa: 25 °C (1) ACD

I-Koc 80.5 pH 3; Izinga lokushisa: 25 °C (1) ACD

I-Koc 80.5 pH 4; Izinga lokushisa: 25 °C (1) ACD

I-Koc 80.4 pH 5; Izinga lokushisa: 25 °C (1) ACD

I-Koc 79.5 pH 6; Izinga lokushisa: 25 °C (1) ACD

I-Koc 71.1 pH 7; Izinga lokushisa: 25 °C (1) ACD

I-Koc 34.9 pH 8; Izinga lokushisa: 25 °C (1) ACD

I-Koc 6.35 pH 9; Izinga lokushisa: 25 °C (1) ACD

I-Koc 1.39 pH 10; Izinga lokushisa: 25 °C (1) ACD

logD 0.97 pH 1; Izinga lokushisa: 25 °C (1) ACD

logD 0.97 pH 2; Izinga lokushisa: 25 °C (1) ACD

Impahla	Inani	Isimo	Umthombo
logD	0.97	pH 3; Izinga lokushisa: 25 °C	(1) ACD
logD	0.97	i-pH 4; Izinga lokushisa: 25 °C	(1) ACD
logD	0.97	pH 5; Izinga lokushisa: 25 °C	(1) ACD
logD	0.97	pH 6; Izinga lokushisa: 25 °C	(1) ACD
logD	0.92	pH 7; Izinga lokushisa: 25 °C	(1) ACD
logD	0.61	pH 8; Izinga lokushisa: 25 °C	(1) ACD
logD	-0.13	pH 9; Izinga lokushisa: 25 °C	(1) ACD
logD	-0.79	pH 10; Izinga lokushisa: 25 °C	(1) ACD
logP	0.973±0.586	Izinga lokushisa: 25 °C	(1) ACD
I-Mass Intrinsic Solubility	5.3 x 10-3 g/L	Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.3 x 10-3 g/L	i-pH 1; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.3 x 10-3 g/L	pH 2; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.3 x 10-3 g/L	pH 3; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.3 x 10-3 g/L	i-pH 4; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.3 x 10-3 g/L	pH 5; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.3 x 10-3 g/L	pH 6; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.8 x 10-3 g/L	pH 7; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	0.012 g/L	pH 8; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	0.066 g/L	pH 9; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	0.30 g/L	pH 10; Izinga lokushisa: 25 °C	(1) ACD
I-Mass Solubility	5.3 x 10-3 g/L	Amanzi Angakhiqiziwe pH 6.37; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Intrinsic Solubility	1.3 x 10-5 mol/L	Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.3 x 10-5 mol/L	i-pH 1; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.3 x 10-5 mol/L	pH 2; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.3 x 10-5 mol/L	pH 3; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.3 x 10-5 mol/L	i-pH 4; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.3 x 10-5 mol/L	pH 5; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.3 x 10-5 mol/L	pH 6; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.4 x 10-5 mol/L	pH 7; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	2.9 x 10-5 mol/L	pH 8; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	1.6 x 10-4 mol/L	pH 9; Izinga lokushisa: 25 °C	(1) ACD
I-Molar Solubility	7.4 x 10-4 mol/L	pH 10; Izinga lokushisa: 25 °C	(1) ACD

Impahla	Inani	Isimo	Umthombo
I-Molar Solubility	1.3 x 10-5 mol/L	Amanzi Angakhiqiziwe pH 6.37; Izinga lokushisa: 25 °C	(1) ACD
Isisindo samangqamuzana	411.41
pKa	8.23±0.10	Izinga Le-Acidic Elikhulu: 25 °C	(1) ACD
pKa	-1.90±0.20	Izinga Lokushisa Eziyisisekelo: 25 °C	(1) ACD

Ukuminyana

Impahla	Inani	Isimo	Umthombo
Ukuminyana	1.460±0.06 g/cm3	Izinga lokushisa: 20 °C; Cindezela: 760 Torr	(1) ACD
Ivolumu ye-Molar	281.6±3.0 cm3/mol	Izinga lokushisa: 20 °C; Cindezela: 760 Torr	(1) ACD

I-Lipinski

Impahla	Inani	Isimo	Umthombo
Amabhondi Ashintshashintshayo Ngokukhululekile	7		(1) ACD
H Abamukelayo	9		(1) ACD
H Abanikeli	4		(1) ACD
H Isamba Somnikeli/Umamukeli	13		(1) ACD
logP	0.973±0.586	Izinga lokushisa: 25 °C	(1) ACD
Isisindo samangqamuzana	411.41