[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid

C13H23N6O4P — CID 10948316

IUPAC[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESCC(C)CNc1nc(N)nc2c1ncn2C[C@@H](C)OCP(=O)(O)O
InChIInChI=1S/C13H23N6O4P/c1-8(2)4-15-11-10-12(18-13(14)17-11)19(6-16-10)5-9(3)23-7-24(20,21)22/h6,8-9H,4-5,7H2,1-3H3,(H2,20,21,22)(H3,14,15,17,18)/t9-/m1/s1
InChIKeyCDHDRQBPBPIREE-SECBINFHSA-N
MW358.34 g/mol
LogP1.02
Rot. Bonds8

About [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid

[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid (PubChem CID 10948316) has the molecular formula C13H23N6O4P and a molecular weight of 358.34 g/mol. Its IUPAC name is [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
PubChem CID10948316
Molecular FormulaC13H23N6O4P
Molecular Weight358.34 g/mol
Exact Mass358.15
IUPAC Name[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESCC(C)CNc1nc(N)nc2c1ncn2C[C@@H](C)OCP(=O)(O)O
InChIInChI=1S/C13H23N6O4P/c1-8(2)4-15-11-10-12(18-13(14)17-11)19(6-16-10)5-9(3)23-7-24(20,21)22/h6,8-9H,4-5,7H2,1-3H3,(H2,20,21,22)(H3,14,15,17,18)/t9-/m1/s1
InChIKeyCDHDRQBPBPIREE-SECBINFHSA-N
XLogP1.02
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 6320129
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
[(2R)-1-(2-amino-6-methoxypurin-9-yl)propan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 144858442
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid (CID 10948316) is [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid is CC(C)CNc1nc(N)nc2c1ncn2C[C@@H](C)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The InChIKey is CDHDRQBPBPIREE-SECBINFHSA-N. The full InChI is InChI=1S/C13H23N6O4P/c1-8(2)4-15-11-10-12(18-13(14)17-11)19(6-16-10)5-9(3)23-7-24(20,21)22/h6,8-9H,4-5,7H2,1-3H3,(H2,20,21,22)(H3,14,15,17,18)/t9-/m1/s1.
What are the key properties of [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid has a molecular weight of 358.34 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 10948316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).