[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H24N5O8P — CID 45378891

IUPAC[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCCCCn1cnc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C15H24N5O8P/c16-4-2-1-3-5-19-7-18-13-10(14(19)23)17-8-20(13)15-12(22)11(21)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,21-22H,1-6,16H2,(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
InChIKeyIOHNKDFSYUCFIL-SDBHATRESA-N
MW433.36 g/mol
LogP-1.55
Rot. Bonds9

About [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 45378891) has the molecular formula C15H24N5O8P and a molecular weight of 433.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID45378891
Molecular FormulaC15H24N5O8P
Molecular Weight433.36 g/mol
Exact Mass433.14
IUPAC Name[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCCCCn1cnc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C15H24N5O8P/c16-4-2-1-3-5-19-7-18-13-10(14(19)23)17-8-20(13)15-12(22)11(21)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,21-22H,1-6,16H2,(H2,24,25,26)/t9-,11-,12-,15-/m1/s1
InChIKeyIOHNKDFSYUCFIL-SDBHATRESA-N
XLogP-1.55
TPSA195.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[1-(6-aminohexyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 45378892
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 11111915
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,6-diaminohexanoic acid
CID 67565211
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 74050978
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N'-methylpropane-1,3-diamine
CID 67827993
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 45378891) is [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NCCCCCn1cnc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is IOHNKDFSYUCFIL-SDBHATRESA-N. The full InChI is InChI=1S/C15H24N5O8P/c16-4-2-1-3-5-19-7-18-13-10(14(19)23)17-8-20(13)15-12(22)11(21)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,21-22H,1-6,16H2,(H2,24,25,26)/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 433.36 g/mol, XLogP of -1.55, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 45378891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).