[(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H20N5O8P — CID 137240758

IUPAC[(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(nc(C=Cc3ccccc3)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C18H20N5O8P/c19-18-21-15-12(16(26)22-18)20-11(7-6-9-4-2-1-3-5-9)23(15)17-14(25)13(24)10(31-17)8-30-32(27,28)29/h1-7,10,13-14,17,24-25H,8H2,(H2,27,28,29)(H3,19,21,22,26)/t10-,13-,14-,17-/m1/s1
InChIKeyVUQBFJNMRDYTEL-IWCJZZDYSA-N
MW465.36 g/mol
LogP-0.40
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137240758) has the molecular formula C18H20N5O8P and a molecular weight of 465.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137240758
Molecular FormulaC18H20N5O8P
Molecular Weight465.36 g/mol
Exact Mass465.10
IUPAC Name[(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(nc(C=Cc3ccccc3)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C18H20N5O8P/c19-18-21-15-12(16(26)22-18)20-11(7-6-9-4-2-1-3-5-9)23(15)17-14(25)13(24)10(31-17)8-30-32(27,28)29/h1-7,10,13-14,17,24-25H,8H2,(H2,27,28,29)(H3,19,21,22,26)/t10-,13-,14-,17-/m1/s1
InChIKeyVUQBFJNMRDYTEL-IWCJZZDYSA-N
XLogP-0.40
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-Bromoguanosine 5'-monophosphate sodium salt, 95-98%
CID 135445684
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
[(2R,3S,4R,5R)-5-[2-amino-8-(4-ethylphenyl)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136511194
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
CID 135887834
CID 135887834
sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155897225
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one
CID 135682605
2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136897186
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate
CID 137279641
[[(2S,3R,4S,5S)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135890069

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137240758) is [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1nc2c(nc(C=Cc3ccccc3)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is VUQBFJNMRDYTEL-IWCJZZDYSA-N. The full InChI is InChI=1S/C18H20N5O8P/c19-18-21-15-12(16(26)22-18)20-11(7-6-9-4-2-1-3-5-9)23(15)17-14(25)13(24)10(31-17)8-30-32(27,28)29/h1-7,10,13-14,17,24-25H,8H2,(H2,27,28,29)(H3,19,21,22,26)/t10-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 465.36 g/mol, XLogP of -0.40, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-amino-6-oxo-8-(2-phenylethenyl)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137240758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).