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

C20H19N4O7P — CID 118205091

IUPAC[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C20H19N4O7P/c25-17-14(8-30-32(27,28)29)31-20(18(17)26)24-10-23-16-15(21-9-22-19(16)24)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,17-18,20,25-26H,8H2,(H2,27,28,29)/t14-,17+,18-,20-/m1/s1
InChIKeyLQGRESLLVHYRLI-GVZBARQTSA-N
MW458.37 g/mol
LogP1.38
Rot. Bonds5

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

[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 118205091) has the molecular formula C20H19N4O7P and a molecular weight of 458.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID118205091
Molecular FormulaC20H19N4O7P
Molecular Weight458.37 g/mol
Exact Mass458.10
IUPAC Name[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@H]1O
InChIInChI=1S/C20H19N4O7P/c25-17-14(8-30-32(27,28)29)31-20(18(17)26)24-10-23-16-15(21-9-22-19(16)24)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,17-18,20,25-26H,8H2,(H2,27,28,29)/t14-,17+,18-,20-/m1/s1
InChIKeyLQGRESLLVHYRLI-GVZBARQTSA-N
XLogP1.38
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-propan-2-ylphenyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 73386715
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 87536739
CID 87536739
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[(2R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57219751
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253871

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 118205091) is [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4ccc5ccccc5c4)ncnc32)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LQGRESLLVHYRLI-GVZBARQTSA-N. The full InChI is InChI=1S/C20H19N4O7P/c25-17-14(8-30-32(27,28)29)31-20(18(17)26)24-10-23-16-15(21-9-22-19(16)24)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,17-18,20,25-26H,8H2,(H2,27,28,29)/t14-,17+,18-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 458.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-naphthalen-2-ylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118205091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).