[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C10H15N4O8PS — CID 172696550

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](N2CN=C3C2=NC=NC3(O)S)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H15N4O8PS/c15-5-4(1-21-23(18,19)20)22-9(6(5)16)14-3-12-7-8(14)11-2-13-10(7,17)24/h2,4-6,9,15-17,24H,1,3H2,(H2,18,19,20)/t4-,5-,6-,9-,10?/m1/s1
InChIKeyCJYHBGMTOKSAFJ-YQBTWGSQSA-N
MW382.29 g/mol
LogP-2.73
Rot. Bonds4

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 172696550) has the molecular formula C10H15N4O8PS and a molecular weight of 382.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID172696550
Molecular FormulaC10H15N4O8PS
Molecular Weight382.29 g/mol
Exact Mass382.03
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](N2CN=C3C2=NC=NC3(O)S)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H15N4O8PS/c15-5-4(1-21-23(18,19)20)22-9(6(5)16)14-3-12-7-8(14)11-2-13-10(7,17)24/h2,4-6,9,15-17,24H,1,3H2,(H2,18,19,20)/t4-,5-,6-,9-,10?/m1/s1
InChIKeyCJYHBGMTOKSAFJ-YQBTWGSQSA-N
XLogP-2.73
TPSA177.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500382.29
LogP ≤ 5-2.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176526669
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 150370478
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
(2R,3R,4R,5R)-5-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-2-ethyl-4-sulfanyloxolan-3-ol
CID 140520138
(2R,3R,4S,5R)-2-[6-amino-6-(2-methyl-3H-furan-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174664969
[3,4-dihydroxy-5-(4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 3274684
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-8-oxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 151390054
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428
[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 146268253
[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 45052544
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 172696550) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](N2CN=C3C2=NC=NC3(O)S)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CJYHBGMTOKSAFJ-YQBTWGSQSA-N. The full InChI is InChI=1S/C10H15N4O8PS/c15-5-4(1-21-23(18,19)20)22-9(6(5)16)14-3-12-7-8(14)11-2-13-10(7,17)24/h2,4-6,9,15-17,24H,1,3H2,(H2,18,19,20)/t4-,5-,6-,9-,10?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 382.29 g/mol, XLogP of -2.73, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 172696550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).