7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C22H29N9O11P2S3 — CID 166670397

IUPAC7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC1[C@@H](COP(O)(O)=S)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2c(=O)sc3c(N)ncnc32)C(O)[C@H]1C
InChIInChI=1S/C22H29N9O11P2S3/c1-7-9(40-19(12(7)32)31-17-14(47-22(31)34)15(23)25-5-26-17)4-39-44(37,46)42-13-8(2)10(3-38-43(35,36)45)41-20(13)30-6-27-11-16(30)28-21(24)29-18(11)33/h5-10,12-13,19-20,32H,3-4H2,1-2H3,(H,37,46)(H2,23,25,26)(H2,35,36,45)(H3,24,28,29,33)/t7-,8?,9+,10+,12?,13-,19+,20+,44?/m0/s1
InChIKeyKRNLZQVYGGDBIH-VFMJAKRJSA-N
MW753.67 g/mol
LogP0.24
Rot. Bonds10

About 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 166670397) has the molecular formula C22H29N9O11P2S3 and a molecular weight of 753.67 g/mol. Its IUPAC name is 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID166670397
Molecular FormulaC22H29N9O11P2S3
Molecular Weight753.67 g/mol
Exact Mass753.06
IUPAC Name7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESCC1[C@@H](COP(O)(O)=S)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2c(=O)sc3c(N)ncnc32)C(O)[C@H]1C
InChIInChI=1S/C22H29N9O11P2S3/c1-7-9(40-19(12(7)32)31-17-14(47-22(31)34)15(23)25-5-26-17)4-39-44(37,46)42-13-8(2)10(3-38-43(35,36)45)41-20(13)30-6-27-11-16(30)28-21(24)29-18(11)33/h5-10,12-13,19-20,32H,3-4H2,1-2H3,(H,37,46)(H2,23,25,26)(H2,35,36,45)(H3,24,28,29,33)/t7-,8?,9+,10+,12?,13-,19+,20+,44?/m0/s1
InChIKeyKRNLZQVYGGDBIH-VFMJAKRJSA-N
XLogP0.24
TPSA287.30 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.67
LogP ≤ 50.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
[[(3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 170199081
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-N-[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 137143900
[2-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 170397162
[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 177193686
[[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170195210
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567331
[(2S,4R,5R)-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(methoxymethyl)oxolan-2-yl]methoxy-sulfanylphosphinic acid
CID 175630666
2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132654
[(2R,3R,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 170196921
2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123485
[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
CID 164575945

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 166670397) is 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is CC1[C@@H](COP(O)(O)=S)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]1OP(=O)(S)OC[C@H]1O[C@@H](n2c(=O)sc3c(N)ncnc32)C(O)[C@H]1C.
What is the InChIKey of 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is KRNLZQVYGGDBIH-VFMJAKRJSA-N. The full InChI is InChI=1S/C22H29N9O11P2S3/c1-7-9(40-19(12(7)32)31-17-14(47-22(31)34)15(23)25-5-26-17)4-39-44(37,46)42-13-8(2)10(3-38-43(35,36)45)41-20(13)30-6-27-11-16(30)28-21(24)29-18(11)33/h5-10,12-13,19-20,32H,3-4H2,1-2H3,(H,37,46)(H2,23,25,26)(H2,35,36,45)(H3,24,28,29,33)/t7-,8?,9+,10+,12?,13-,19+,20+,44?/m0/s1.
What are the key properties of 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 753.67 g/mol, XLogP of 0.24, 10 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166670397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).