7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

C20H22FN9O10P2S3 — CID 160876220

IUPAC7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)O[C@@H]2C(=O)[C@@H](COP(O)(O)=S)O[C@H]2n2c(=O)sc3c(N)ncnc32)C[C@H]1F
InChIInChI=1S/C20H22FN9O10P2S3/c21-8-1-7(38-18(8)29-6-28-10-14(22)24-4-26-16(10)29)2-37-42(35,44)40-12-11(31)9(3-36-41(33,34)43)39-19(12)30-17-13(45-20(30)32)15(23)25-5-27-17/h4-9,12,18-19H,1-3H2,(H,35,44)(H2,22,24,26)(H2,23,25,27)(H2,33,34,43)/t7-,8+,9+,12+,18+,19+,42?/m0/s1
InChIKeySMKSZBWLNATMHR-SSMLIUFESA-N
MW725.60 g/mol
LogP-0.21
Rot. Bonds10

About 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one

7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 160876220) has the molecular formula C20H22FN9O10P2S3 and a molecular weight of 725.60 g/mol. Its IUPAC name is 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
PubChem CID160876220
Molecular FormulaC20H22FN9O10P2S3
Molecular Weight725.60 g/mol
Exact Mass725.01
IUPAC Name7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)O[C@@H]2C(=O)[C@@H](COP(O)(O)=S)O[C@H]2n2c(=O)sc3c(N)ncnc32)C[C@H]1F
InChIInChI=1S/C20H22FN9O10P2S3/c21-8-1-7(38-18(8)29-6-28-10-14(22)24-4-26-16(10)29)2-37-42(35,44)40-12-11(31)9(3-36-41(33,34)43)39-19(12)30-17-13(45-20(30)32)15(23)25-5-27-17/h4-9,12,18-19H,1-3H2,(H,35,44)(H2,22,24,26)(H2,23,25,27)(H2,33,34,43)/t7-,8+,9+,12+,18+,19+,42?/m0/s1
InChIKeySMKSZBWLNATMHR-SSMLIUFESA-N
XLogP-0.21
TPSA267.33 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.60
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

[(2S,4R,5R)-5-(7-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
CID 175630408
[(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
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59637487
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59187680
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
CID 139493633
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 59863553
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
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 50899577

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 160876220) is 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)O[C@@H]2C(=O)[C@@H](COP(O)(O)=S)O[C@H]2n2c(=O)sc3c(N)ncnc32)C[C@H]1F.
What is the InChIKey of 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
The InChIKey is SMKSZBWLNATMHR-SSMLIUFESA-N. The full InChI is InChI=1S/C20H22FN9O10P2S3/c21-8-1-7(38-18(8)29-6-28-10-14(22)24-4-26-16(10)29)2-37-42(35,44)40-12-11(31)9(3-36-41(33,34)43)39-19(12)30-17-13(45-20(30)32)15(23)25-5-27-17/h4-9,12,18-19H,1-3H2,(H,35,44)(H2,22,24,26)(H2,23,25,27)(H2,33,34,43)/t7-,8+,9+,12+,18+,19+,42?/m0/s1.
What are the key properties of 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one?
7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 725.60 g/mol, XLogP of -0.21, 10 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 160876220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).