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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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).