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

C18H22N5O8P — CID 71253871

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)c1
InChIInChI=1S/C18H22N5O8P/c1-9-2-3-10(11(24)4-9)5-19-16-13-17(21-7-20-16)23(8-22-13)18-15(26)14(25)12(31-18)6-30-32(27,28)29/h2-4,7-8,12,14-15,18,24-26H,5-6H2,1H3,(H,19,20,21)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1
InChIKeyUOBAQSNFEYIDSW-SCFUHWHPSA-N
MW467.38 g/mol
LogP0.18
Rot. Bonds7

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71253871) has the molecular formula C18H22N5O8P and a molecular weight of 467.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID71253871
Molecular FormulaC18H22N5O8P
Molecular Weight467.38 g/mol
Exact Mass467.12
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)c1
InChIInChI=1S/C18H22N5O8P/c1-9-2-3-10(11(24)4-9)5-19-16-13-17(21-7-20-16)23(8-22-13)18-15(26)14(25)12(31-18)6-30-32(27,28)29/h2-4,7-8,12,14-15,18,24-26H,5-6H2,1H3,(H,19,20,21)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1
InChIKeyUOBAQSNFEYIDSW-SCFUHWHPSA-N
XLogP0.18
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500467.38
LogP ≤ 50.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-hydroxy-2-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71254258
[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54576689
[(2R,3S,4R,5R)-5-[6-[(3-chloro-2-hydroxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253822
[(2R,3S,4R,5R)-5-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253881
[(2R,3S,4R,5R)-5-[6-[(5-amino-2-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577546
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71253731
[(2R,3S,4R,5R)-5-[6-[(2,6-dihydroxy-3-methoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71254104
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 54579556
[(2R,3S,4R,5R)-5-[6-[(3-chloro-4-fluorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54577330
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(dihydroxyphosphinothioyloxymethyl)oxolane-3,4-diol
CID 164787754
(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397952

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)c1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UOBAQSNFEYIDSW-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H22N5O8P/c1-9-2-3-10(11(24)4-9)5-19-16-13-17(21-7-20-16)23(8-22-13)18-15(26)14(25)12(31-18)6-30-32(27,28)29/h2-4,7-8,12,14-15,18,24-26H,5-6H2,1H3,(H,19,20,21)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 467.38 g/mol, XLogP of 0.18, 7 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-[(2-hydroxy-4-methylphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71253871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).