3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid

C18H30N5O7P — CID 129128433

IUPAC3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid
SMILESCCC(CC)(CC1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)C1O)OP(=O)(O)CC
InChIInChI=1S/C18H30N5O7P/c1-5-18(6-2,30-31(27,28)7-3)8-10-12(24)13(25)16(29-10)23-9-20-11-14(23)21-17(19)22(4)15(11)26/h9-10,12-13,16,24-25H,5-8H2,1-4H3,(H2,19,21)(H,27,28)/t10?,12?,13-,16-/m1/s1
InChIKeyOUKXPGYBFGJAGC-OSIYLENDSA-N
MW459.44 g/mol
LogP0.50
Rot. Bonds8

About 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid

3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid (PubChem CID 129128433) has the molecular formula C18H30N5O7P and a molecular weight of 459.44 g/mol. Its IUPAC name is 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid.

Molecular Properties

Compound Name3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid
PubChem CID129128433
Molecular FormulaC18H30N5O7P
Molecular Weight459.44 g/mol
Exact Mass459.19
IUPAC Name3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid
SMILESCCC(CC)(CC1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)C1O)OP(=O)(O)CC
InChIInChI=1S/C18H30N5O7P/c1-5-18(6-2,30-31(27,28)7-3)8-10-12(24)13(25)16(29-10)23-9-20-11-14(23)21-17(19)22(4)15(11)26/h9-10,12-13,16,24-25H,5-8H2,1-4H3,(H2,19,21)(H,27,28)/t10?,12?,13-,16-/m1/s1
InChIKeyOUKXPGYBFGJAGC-OSIYLENDSA-N
XLogP0.50
TPSA174.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 163569824
[1-[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
CID 122531943
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
1-[(3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butan-2-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 134384084
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 146349673
1-[(5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(1-hydroxyethyl)phosphinic acid
CID 152902383
3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 146606599
3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 129144611
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpurin-6-one
CID 87506112
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 11111915
[1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123417421
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopurine-1-sulfonic acid;diphosphono hydrogen phosphate
CID 174382146

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid?
The IUPAC name of 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid (CID 129128433) is 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid.
What is the SMILES notation for 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid?
The canonical SMILES for 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid is CCC(CC)(CC1O[C@@H](n2cnc3c(=O)n(C)c(N)nc32)[C@H](O)C1O)OP(=O)(O)CC.
What is the InChIKey of 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid?
The InChIKey is OUKXPGYBFGJAGC-OSIYLENDSA-N. The full InChI is InChI=1S/C18H30N5O7P/c1-5-18(6-2,30-31(27,28)7-3)8-10-12(24)13(25)16(29-10)23-9-20-11-14(23)21-17(19)22(4)15(11)26/h9-10,12-13,16,24-25H,5-8H2,1-4H3,(H2,19,21)(H,27,28)/t10?,12?,13-,16-/m1/s1.
What are the key properties of 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid?
3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid has a molecular weight of 459.44 g/mol, XLogP of 0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-ethylphosphinic acid is sourced from PubChem (CID 129128433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).