[7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid

C17H31N5O7P+ — CID 123695120

IUPAC[7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCCC(C)(CC(OC)C(O)C(O)n1cnc2c(N)[n+](O)cnc21)OP(=O)(O)C(C)C
InChIInChI=1S/C17H30N5O7P/c1-6-17(4,29-30(26,27)10(2)3)7-11(28-5)13(23)16(24)21-8-19-12-14(18)22(25)9-20-15(12)21/h8-11,13,16,18,23-25H,6-7H2,1-5H3,(H,26,27)/p+1
InChIKeyHCTWCPPBYRPNPP-UHFFFAOYSA-O
MW448.44 g/mol
LogP0.57
Rot. Bonds10

About [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid

[7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 123695120) has the molecular formula C17H31N5O7P+ and a molecular weight of 448.44 g/mol. Its IUPAC name is [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID123695120
Molecular FormulaC17H31N5O7P+
Molecular Weight448.44 g/mol
Exact Mass448.20
IUPAC Name[7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCCC(C)(CC(OC)C(O)C(O)n1cnc2c(N)[n+](O)cnc21)OP(=O)(O)C(C)C
InChIInChI=1S/C17H30N5O7P/c1-6-17(4,29-30(26,27)10(2)3)7-11(28-5)13(23)16(24)21-8-19-12-14(18)22(25)9-20-15(12)21/h8-11,13,16,18,23-25H,6-7H2,1-5H3,(H,26,27)/p+1
InChIKeyHCTWCPPBYRPNPP-UHFFFAOYSA-O
XLogP0.57
TPSA177.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441500
[5-(6-amino-1-hydroxypurin-1-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 74050978
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441347
2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide
CID 137470785
1-hydroxy-9-N,9-N-dimethylpurin-1-ium-6,9-diamine
CID 123828646
[1-[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
CID 118650056
[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate
CID 134379109
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444481

Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid (CID 123695120) is [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid is CCC(C)(CC(OC)C(O)C(O)n1cnc2c(N)[n+](O)cnc21)OP(=O)(O)C(C)C.
What is the InChIKey of [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is HCTWCPPBYRPNPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H30N5O7P/c1-6-17(4,29-30(26,27)10(2)3)7-11(28-5)13(23)16(24)21-8-19-12-14(18)22(25)9-20-15(12)21/h8-11,13,16,18,23-25H,6-7H2,1-5H3,(H,26,27)/p+1.
What are the key properties of [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid?
[7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 448.44 g/mol, XLogP of 0.57, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-amino-1-hydroxypurin-1-ium-9-yl)-6,7-dihydroxy-5-methoxy-3-methylheptan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 123695120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).