[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H23N6O8P — CID 78065014

IUPAC[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCC(N)C(=O)Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C15H23N6O8P/c1-2-3-7(16)14(24)20-12-9-13(18-5-17-12)21(6-19-9)15-11(23)10(22)8(29-15)4-28-30(25,26)27/h5-8,10-11,15,22-23H,2-4,16H2,1H3,(H2,25,26,27)(H,17,18,20,24)
InChIKeyMPKSMWMQIYWZLZ-UHFFFAOYSA-N
MW446.36 g/mol
LogP-1.38
Rot. Bonds8

About [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 78065014) has the molecular formula C15H23N6O8P and a molecular weight of 446.36 g/mol. Its IUPAC name is [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID78065014
Molecular FormulaC15H23N6O8P
Molecular Weight446.36 g/mol
Exact Mass446.13
IUPAC Name[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCC(N)C(=O)Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C15H23N6O8P/c1-2-3-7(16)14(24)20-12-9-13(18-5-17-12)21(6-19-9)15-11(23)10(22)8(29-15)4-28-30(25,26)27/h5-8,10-11,15,22-23H,2-4,16H2,1H3,(H2,25,26,27)(H,17,18,20,24)
InChIKeyMPKSMWMQIYWZLZ-UHFFFAOYSA-N
XLogP-1.38
TPSA215.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.36
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71380415
[(2R,3S,4R,5R)-5-[6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54173228
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 44755125
(2R)-2-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-phosphonopropanoic acid
CID 57358465
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016791
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286

Frequently Asked Questions

What is the IUPAC name of [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 78065014) is [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCC(N)C(=O)Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MPKSMWMQIYWZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N6O8P/c1-2-3-7(16)14(24)20-12-9-13(18-5-17-12)21(6-19-9)15-11(23)10(22)8(29-15)4-28-30(25,26)27/h5-8,10-11,15,22-23H,2-4,16H2,1H3,(H2,25,26,27)(H,17,18,20,24).
What are the key properties of [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 446.36 g/mol, XLogP of -1.38, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 78065014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).