[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C14H24N7O7P — CID 78065510

IUPAC[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCCCNc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C14H24N7O7P/c15-3-1-2-4-17-14-20-8-11(16)18-6-19-12(8)21(14)13-10(23)9(22)7(28-13)5-27-29(24,25)26/h6-7,9-10,13,22-23H,1-5,15H2,(H,17,20)(H2,16,18,19)(H2,24,25,26)
InChIKeyNGKHZTKYHKECLN-UHFFFAOYSA-N
MW433.36 g/mol
LogP-1.71
Rot. Bonds9

About [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 78065510) has the molecular formula C14H24N7O7P and a molecular weight of 433.36 g/mol. Its IUPAC name is [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID78065510
Molecular FormulaC14H24N7O7P
Molecular Weight433.36 g/mol
Exact Mass433.15
IUPAC Name[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNCCCCNc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C14H24N7O7P/c15-3-1-2-4-17-14-20-8-11(16)18-6-19-12(8)21(14)13-10(23)9(22)7(28-13)5-27-29(24,25)26/h6-7,9-10,13,22-23H,1-5,15H2,(H,17,20)(H2,16,18,19)(H2,24,25,26)
InChIKeyNGKHZTKYHKECLN-UHFFFAOYSA-N
XLogP-1.71
TPSA224.12 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500433.36
LogP ≤ 5-1.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 12797871
[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46876154
[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718991
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
CID 50916476
[(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-amino-8-butoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10716945
(2R,3R,4S,5R)-2-[6-amino-8-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15217086
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)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N'-methylpropane-1,3-diamine
CID 67827993

Frequently Asked Questions

What is the IUPAC name of [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 78065510) is [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NCCCCNc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is NGKHZTKYHKECLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N7O7P/c15-3-1-2-4-17-14-20-8-11(16)18-6-19-12(8)21(14)13-10(23)9(22)7(28-13)5-27-29(24,25)26/h6-7,9-10,13,22-23H,1-5,15H2,(H,17,20)(H2,16,18,19)(H2,24,25,26).
What are the key properties of [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 433.36 g/mol, XLogP of -1.71, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 78065510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).