[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C16H17N4O7P — CID 118713664

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H17N4O7P/c21-13-10(6-26-28(23,24)25)27-16(14(13)22)20-8-19-12-11(17-7-18-15(12)20)9-4-2-1-3-5-9/h1-5,7-8,10,13-14,16,21-22H,6H2,(H2,23,24,25)/t10-,13-,14-,16-/m1/s1
InChIKeyLSNYQUUKDWGDSC-DSPGLSBSSA-N
MW408.31 g/mol
LogP0.22
Rot. Bonds5

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 118713664) has the molecular formula C16H17N4O7P and a molecular weight of 408.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID118713664
Molecular FormulaC16H17N4O7P
Molecular Weight408.31 g/mol
Exact Mass408.08
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H17N4O7P/c21-13-10(6-26-28(23,24)25)27-16(14(13)22)20-8-19-12-11(17-7-18-15(12)20)9-4-2-1-3-5-9/h1-5,7-8,10,13-14,16,21-22H,6H2,(H2,23,24,25)/t10-,13-,14-,16-/m1/s1
InChIKeyLSNYQUUKDWGDSC-DSPGLSBSSA-N
XLogP0.22
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 118713664) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LSNYQUUKDWGDSC-DSPGLSBSSA-N. The full InChI is InChI=1S/C16H17N4O7P/c21-13-10(6-26-28(23,24)25)27-16(14(13)22)20-8-19-12-11(17-7-18-15(12)20)9-4-2-1-3-5-9/h1-5,7-8,10,13-14,16,21-22H,6H2,(H2,23,24,25)/t10-,13-,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 408.31 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118713664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).