(2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid

C11H17N6O5P — CID 162368293

IUPAC(2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid
SMILESNc1ncnc2c1ncn2CCCN[C@H](CP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1
InChIKeyCFXXIYRDSBDIPF-SSDOTTSWSA-N
MW344.27 g/mol
LogP-0.98
Rot. Bonds8

About (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid

(2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid (PubChem CID 162368293) has the molecular formula C11H17N6O5P and a molecular weight of 344.27 g/mol. Its IUPAC name is (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid
PubChem CID162368293
Molecular FormulaC11H17N6O5P
Molecular Weight344.27 g/mol
Exact Mass344.10
IUPAC Name(2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid
SMILESNc1ncnc2c1ncn2CCCN[C@H](CP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1
InChIKeyCFXXIYRDSBDIPF-SSDOTTSWSA-N
XLogP-0.98
TPSA176.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid?
The IUPAC name of (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid (CID 162368293) is (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid.
What is the SMILES notation for (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid?
The canonical SMILES for (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid is Nc1ncnc2c1ncn2CCCN[C@H](CP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid?
The InChIKey is CFXXIYRDSBDIPF-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1.
What are the key properties of (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid?
(2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid has a molecular weight of 344.27 g/mol, XLogP of -0.98, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphonopropanoic acid is sourced from PubChem (CID 162368293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).