[2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid

C11H15N6O5P — CID 135566814

IUPAC[2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@H]2CCN(C(=O)CP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C11H15N6O5P/c12-11-14-9-8(10(19)15-11)13-5-17(9)6-1-2-16(3-6)7(18)4-23(20,21)22/h5-6H,1-4H2,(H2,20,21,22)(H3,12,14,15,19)/t6-/m0/s1
InChIKeyDPSMTUGMQGDYNX-LURJTMIESA-N
MW342.25 g/mol
LogP-1.35
Rot. Bonds3

About [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid

[2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid (PubChem CID 135566814) has the molecular formula C11H15N6O5P and a molecular weight of 342.25 g/mol. Its IUPAC name is [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid
PubChem CID135566814
Molecular FormulaC11H15N6O5P
Molecular Weight342.25 g/mol
Exact Mass342.08
IUPAC Name[2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@H]2CCN(C(=O)CP(=O)(O)O)C2)c(=O)[nH]1
InChIInChI=1S/C11H15N6O5P/c12-11-14-9-8(10(19)15-11)13-5-17(9)6-1-2-16(3-6)7(18)4-23(20,21)22/h5-6H,1-4H2,(H2,20,21,22)(H3,12,14,15,19)/t6-/m0/s1
InChIKeyDPSMTUGMQGDYNX-LURJTMIESA-N
XLogP-1.35
TPSA167.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 5-1.35
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-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid (CID 135566814) is [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid is Nc1nc2c(ncn2[C@H]2CCN(C(=O)CP(=O)(O)O)C2)c(=O)[nH]1.
What is the InChIKey of [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid?
The InChIKey is DPSMTUGMQGDYNX-LURJTMIESA-N. The full InChI is InChI=1S/C11H15N6O5P/c12-11-14-9-8(10(19)15-11)13-5-17(9)6-1-2-16(3-6)7(18)4-23(20,21)22/h5-6H,1-4H2,(H2,20,21,22)(H3,12,14,15,19)/t6-/m0/s1.
What are the key properties of [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid?
[2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid has a molecular weight of 342.25 g/mol, XLogP of -1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(2-amino-6-oxo-1H-purin-9-yl)pyrrolidin-1-yl]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 135566814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).