2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid

C12H19N6O4P — CID 164625534

IUPAC2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@@H]2CCCN2CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H19N6O4P/c13-12-15-10-9(11(19)16-12)14-7-18(10)6-8-2-1-3-17(8)4-5-23(20,21)22/h7-8H,1-6H2,(H2,20,21,22)(H3,13,15,16,19)/t8-/m0/s1
InChIKeyMJWCYPORVSNKBO-QMMMGPOBSA-N
MW342.30 g/mol
LogP-0.66
Rot. Bonds5

About 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid

2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid (PubChem CID 164625534) has the molecular formula C12H19N6O4P and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid
PubChem CID164625534
Molecular FormulaC12H19N6O4P
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@@H]2CCCN2CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H19N6O4P/c13-12-15-10-9(11(19)16-12)14-7-18(10)6-8-2-1-3-17(8)4-5-23(20,21)22/h7-8H,1-6H2,(H2,20,21,22)(H3,13,15,16,19)/t8-/m0/s1
InChIKeyMJWCYPORVSNKBO-QMMMGPOBSA-N
XLogP-0.66
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-amino-9-[[(2S)-1-(2-phosphonatoethyl)pyrrolidin-2-yl]methyl]-1H-purin-6-one
CID 164625533
ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 164628463
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
[(E)-5-(2-amino-6-oxo-1H-purin-9-yl)pent-3-enyl]phosphonic acid
CID 135416385
2-amino-9-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-purin-6-one
CID 139726526
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
3-(2-amino-6-oxo-1H-purin-9-yl)propylsulfanylmethylphosphonic acid
CID 155552605
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate
CID 135992578
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid (CID 164625534) is 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid is Nc1nc2c(ncn2C[C@@H]2CCCN2CCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid?
The InChIKey is MJWCYPORVSNKBO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N6O4P/c13-12-15-10-9(11(19)16-12)14-7-18(10)6-8-2-1-3-17(8)4-5-23(20,21)22/h7-8H,1-6H2,(H2,20,21,22)(H3,13,15,16,19)/t8-/m0/s1.
What are the key properties of 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid?
2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid has a molecular weight of 342.30 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 164625534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).