[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

C10H12ClN4O8P — CID 87585586

IUPAC[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12ClN4O8P/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(22-9)10(18)23-24(19,20)21/h1-2,4-6,9-10,16-18H,(H2,19,20,21)/t4-,5+,6-,9+,10?/m0/s1
InChIKeyVNSBGMCJCADANX-YLXOIZHRSA-N
MW382.65 g/mol
LogP-1.47
Rot. Bonds4

About [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate (PubChem CID 87585586) has the molecular formula C10H12ClN4O8P and a molecular weight of 382.65 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
PubChem CID87585586
Molecular FormulaC10H12ClN4O8P
Molecular Weight382.65 g/mol
Exact Mass382.01
IUPAC Name[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12ClN4O8P/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(22-9)10(18)23-24(19,20)21/h1-2,4-6,9-10,16-18H,(H2,19,20,21)/t4-,5+,6-,9+,10?/m0/s1
InChIKeyVNSBGMCJCADANX-YLXOIZHRSA-N
XLogP-1.47
TPSA180.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.65
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 87375418
disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 22556887
[[(2S,3S,4R,5R)-5-(2-amino-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 54006946
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[[(2S,3S,4S,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 54335023
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate
CID 69266663
sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
CID 175500929
[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 122592767
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 90395459
[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate
CID 123591296
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 174086107

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate (CID 87585586) is [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate is O=P(O)(O)OC(O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
The InChIKey is VNSBGMCJCADANX-YLXOIZHRSA-N. The full InChI is InChI=1S/C10H12ClN4O8P/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(22-9)10(18)23-24(19,20)21/h1-2,4-6,9-10,16-18H,(H2,19,20,21)/t4-,5+,6-,9+,10?/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate?
[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate has a molecular weight of 382.65 g/mol, XLogP of -1.47, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate is sourced from PubChem (CID 87585586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).