[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate

C21H22ClN5O7S — CID 10256257

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate
SMILESCOc1ccc([S@](=O)[C@@H](Cl)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H22ClN5O7S/c1-10(28)32-15-16(18(22)35(30)13-6-4-12(31-3)5-7-13)34-21(17(15)33-11(2)29)27-9-26-14-19(23)24-8-25-20(14)27/h4-9,15-18,21H,1-3H3,(H2,23,24,25)/t15-,16+,17-,18-,21-,35+/m1/s1
InChIKeyPESUGIKNLBMMJQ-WMXRYYOPSA-N
MW523.96 g/mol
LogP1.55
Rot. Bonds7

About [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate (PubChem CID 10256257) has the molecular formula C21H22ClN5O7S and a molecular weight of 523.96 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate
PubChem CID10256257
Molecular FormulaC21H22ClN5O7S
Molecular Weight523.96 g/mol
Exact Mass523.09
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate
SMILESCOc1ccc([S@](=O)[C@@H](Cl)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C21H22ClN5O7S/c1-10(28)32-15-16(18(22)35(30)13-6-4-12(31-3)5-7-13)34-21(17(15)33-11(2)29)27-9-26-14-19(23)24-8-25-20(14)27/h4-9,15-18,21H,1-3H3,(H2,23,24,25)/t15-,16+,17-,18-,21-,35+/m1/s1
InChIKeyPESUGIKNLBMMJQ-WMXRYYOPSA-N
XLogP1.55
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
CID 70522054
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[dichloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolane-3,4-diol
CID 10005103
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate
CID 15476927
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 21356197

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate (CID 10256257) is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate is COc1ccc([S@](=O)[C@@H](Cl)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate?
The InChIKey is PESUGIKNLBMMJQ-WMXRYYOPSA-N. The full InChI is InChI=1S/C21H22ClN5O7S/c1-10(28)32-15-16(18(22)35(30)13-6-4-12(31-3)5-7-13)34-21(17(15)33-11(2)29)27-9-26-14-19(23)24-8-25-20(14)27/h4-9,15-18,21H,1-3H3,(H2,23,24,25)/t15-,16+,17-,18-,21-,35+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate has a molecular weight of 523.96 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(S)-chloro-[(S)-(4-methoxyphenyl)sulfinyl]methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 10256257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).