9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione

C15H23N4O3PS — CID 159188436

IUPAC9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
SMILESC=P(C)(C)CC[C@H]1OC(n2cnc3c(=S)nc(C)[nH]c32)C(O)[C@@H]1O
InChIInChI=1S/C15H23N4O3PS/c1-8-17-13-10(14(24)18-8)16-7-19(13)15-12(21)11(20)9(22-15)5-6-23(2,3)4/h7,9,11-12,15,20-21H,2,5-6H2,1,3-4H3,(H,17,18,24)/t9-,11-,12?,15?/m1/s1
InChIKeyNHDXYNQSIUNVAB-PMSCPOSJSA-N
MW370.42 g/mol
LogP1.52
Rot. Bonds4

About 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione

9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione (PubChem CID 159188436) has the molecular formula C15H23N4O3PS and a molecular weight of 370.42 g/mol. Its IUPAC name is 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione.

Molecular Properties

Compound Name9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
PubChem CID159188436
Molecular FormulaC15H23N4O3PS
Molecular Weight370.42 g/mol
Exact Mass370.12
IUPAC Name9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
SMILESC=P(C)(C)CC[C@H]1OC(n2cnc3c(=S)nc(C)[nH]c32)C(O)[C@@H]1O
InChIInChI=1S/C15H23N4O3PS/c1-8-17-13-10(14(24)18-8)16-7-19(13)15-12(21)11(20)9(22-15)5-6-23(2,3)4/h7,9,11-12,15,20-21H,2,5-6H2,1,3-4H3,(H,17,18,24)/t9-,11-,12?,15?/m1/s1
InChIKeyNHDXYNQSIUNVAB-PMSCPOSJSA-N
XLogP1.52
TPSA96.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 90276030
8-amino-9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dimethylpurin-6-one;9-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione;7-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione;methane
CID 159710003
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
2-amino-9-[(2R,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-3H-purine-6-thione
CID 87824975
2-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 7458589
2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136504383
2-(dimethylamino)-9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 137213288
2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
CID 158597722
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 90180791
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473
9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one
CID 137213287
2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136643135

Frequently Asked Questions

What is the IUPAC name of 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione?
The IUPAC name of 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione (CID 159188436) is 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione.
What is the SMILES notation for 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione?
The canonical SMILES for 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione is C=P(C)(C)CC[C@H]1OC(n2cnc3c(=S)nc(C)[nH]c32)C(O)[C@@H]1O.
What is the InChIKey of 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione?
The InChIKey is NHDXYNQSIUNVAB-PMSCPOSJSA-N. The full InChI is InChI=1S/C15H23N4O3PS/c1-8-17-13-10(14(24)18-8)16-7-19(13)15-12(21)11(20)9(22-15)5-6-23(2,3)4/h7,9,11-12,15,20-21H,2,5-6H2,1,3-4H3,(H,17,18,24)/t9-,11-,12?,15?/m1/s1.
What are the key properties of 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione?
9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione has a molecular weight of 370.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione is sourced from PubChem (CID 159188436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).