[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid

C10H12N7O5P — CID 137258661

IUPAC[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid
SMILESO=c1[nH]cnc2c1ncn2C[C@@H](CO)n1cc(P(=O)(O)O)nn1
InChIInChI=1S/C10H12N7O5P/c18-3-6(17-2-7(14-15-17)23(20,21)22)1-16-5-13-8-9(16)11-4-12-10(8)19/h2,4-6,18H,1,3H2,(H,11,12,19)(H2,20,21,22)/t6-/m0/s1
InChIKeyAATVRVAGFRHWER-LURJTMIESA-N
MW341.22 g/mol
LogP-2.25
Rot. Bonds5

About [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid

[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid (PubChem CID 137258661) has the molecular formula C10H12N7O5P and a molecular weight of 341.22 g/mol. Its IUPAC name is [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid
PubChem CID137258661
Molecular FormulaC10H12N7O5P
Molecular Weight341.22 g/mol
Exact Mass341.06
IUPAC Name[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid
SMILESO=c1[nH]cnc2c1ncn2C[C@@H](CO)n1cc(P(=O)(O)O)nn1
InChIInChI=1S/C10H12N7O5P/c18-3-6(17-2-7(14-15-17)23(20,21)22)1-16-5-13-8-9(16)11-4-12-10(8)19/h2,4-6,18H,1,3H2,(H,11,12,19)(H2,20,21,22)/t6-/m0/s1
InChIKeyAATVRVAGFRHWER-LURJTMIESA-N
XLogP-2.25
TPSA172.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 136805824
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
9-ethyl-1H-purin-6-one
CID 135421831
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
CID 155549066
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl]phosphonic acid
CID 135795210
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
9-(3,4-dihydroxybutan-2-yl)-1H-purin-6-one
CID 136653530
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566948

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid?
The IUPAC name of [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid (CID 137258661) is [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid.
What is the SMILES notation for [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid?
The canonical SMILES for [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid is O=c1[nH]cnc2c1ncn2C[C@@H](CO)n1cc(P(=O)(O)O)nn1.
What is the InChIKey of [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid?
The InChIKey is AATVRVAGFRHWER-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N7O5P/c18-3-6(17-2-7(14-15-17)23(20,21)22)1-16-5-13-8-9(16)11-4-12-10(8)19/h2,4-6,18H,1,3H2,(H,11,12,19)(H2,20,21,22)/t6-/m0/s1.
What are the key properties of [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid?
[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid has a molecular weight of 341.22 g/mol, XLogP of -2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid is sourced from PubChem (CID 137258661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).