[(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid

C19H32N5O4P — CID 91581427

IUPAC[(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid
SMILESCCC[C@@H]1C[C@@]1(Cn1cnc2c(N)ncnc21)OOP(=O)(O)C(C(C)C)C(C)C
InChIInChI=1S/C19H32N5O4P/c1-6-7-14-8-19(14,27-28-29(25,26)16(12(2)3)13(4)5)9-24-11-23-15-17(20)21-10-22-18(15)24/h10-14,16H,6-9H2,1-5H3,(H,25,26)(H2,20,21,22)/t14-,19+/m1/s1
InChIKeyBEIFHCKTMRQNAG-KUHUBIRLSA-N
MW425.47 g/mol
LogP3.78
Rot. Bonds10

About [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid

[(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid (PubChem CID 91581427) has the molecular formula C19H32N5O4P and a molecular weight of 425.47 g/mol. Its IUPAC name is [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid.

Molecular Properties

Compound Name[(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid
PubChem CID91581427
Molecular FormulaC19H32N5O4P
Molecular Weight425.47 g/mol
Exact Mass425.22
IUPAC Name[(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid
SMILESCCC[C@@H]1C[C@@]1(Cn1cnc2c(N)ncnc21)OOP(=O)(O)C(C(C)C)C(C)C
InChIInChI=1S/C19H32N5O4P/c1-6-7-14-8-19(14,27-28-29(25,26)16(12(2)3)13(4)5)9-24-11-23-15-17(20)21-10-22-18(15)24/h10-14,16H,6-9H2,1-5H3,(H,25,26)(H2,20,21,22)/t14-,19+/m1/s1
InChIKeyBEIFHCKTMRQNAG-KUHUBIRLSA-N
XLogP3.78
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
[[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]-methylamino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 148548920
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
CID 21070159
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276
hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate
CID 167013840
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
[(2R)-3-(6-aminopurin-9-yl)-1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-2-methylpropyl]phosphonic acid
CID 163197516
9-[[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methyl]purin-6-amine
CID 15450660
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
[(E)-1-[(6-aminopurin-9-yl)methoxy]prop-1-enyl]phosphonic acid
CID 67880418

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid?
The IUPAC name of [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid (CID 91581427) is [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid.
What is the SMILES notation for [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid?
The canonical SMILES for [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid is CCC[C@@H]1C[C@@]1(Cn1cnc2c(N)ncnc21)OOP(=O)(O)C(C(C)C)C(C)C.
What is the InChIKey of [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid?
The InChIKey is BEIFHCKTMRQNAG-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H32N5O4P/c1-6-7-14-8-19(14,27-28-29(25,26)16(12(2)3)13(4)5)9-24-11-23-15-17(20)21-10-22-18(15)24/h10-14,16H,6-9H2,1-5H3,(H,25,26)(H2,20,21,22)/t14-,19+/m1/s1.
What are the key properties of [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid?
[(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid has a molecular weight of 425.47 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-[(6-aminopurin-9-yl)methyl]-2-propylcyclopropyl]peroxy-(2,4-dimethylpentan-3-yl)phosphinic acid is sourced from PubChem (CID 91581427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).