[1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid

C10H12N7O6P — CID 132501768

IUPAC[1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid
SMILESO=c1[nH]c(=O)c2ncn(C[C@H](CO)n3cc(P(=O)(O)O)nn3)c2[nH]1
InChIInChI=1S/C10H12N7O6P/c18-3-5(17-2-6(14-15-17)24(21,22)23)1-16-4-11-7-8(16)12-10(20)13-9(7)19/h2,4-5,18H,1,3H2,(H2,21,22,23)(H2,12,13,19,20)/t5-/m1/s1
InChIKeyWCWKSYDPSRYDCU-RXMQYKEDSA-N
MW357.22 g/mol
LogP-2.96
Rot. Bonds5

About [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid

[1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid (PubChem CID 132501768) has the molecular formula C10H12N7O6P and a molecular weight of 357.22 g/mol. Its IUPAC name is [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid
PubChem CID132501768
Molecular FormulaC10H12N7O6P
Molecular Weight357.22 g/mol
Exact Mass357.06
IUPAC Name[1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid
SMILESO=c1[nH]c(=O)c2ncn(C[C@H](CO)n3cc(P(=O)(O)O)nn3)c2[nH]1
InChIInChI=1S/C10H12N7O6P/c18-3-5(17-2-6(14-15-17)24(21,22)23)1-16-4-11-7-8(16)12-10(20)13-9(7)19/h2,4-5,18H,1,3H2,(H2,21,22,23)(H2,12,13,19,20)/t5-/m1/s1
InChIKeyWCWKSYDPSRYDCU-RXMQYKEDSA-N
XLogP-2.96
TPSA192.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 5-2.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid?
The IUPAC name of [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid (CID 132501768) is [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid.
What is the SMILES notation for [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid?
The canonical SMILES for [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid is O=c1[nH]c(=O)c2ncn(C[C@H](CO)n3cc(P(=O)(O)O)nn3)c2[nH]1.
What is the InChIKey of [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid?
The InChIKey is WCWKSYDPSRYDCU-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H12N7O6P/c18-3-5(17-2-6(14-15-17)24(21,22)23)1-16-4-11-7-8(16)12-10(20)13-9(7)19/h2,4-5,18H,1,3H2,(H2,21,22,23)(H2,12,13,19,20)/t5-/m1/s1.
What are the key properties of [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid?
[1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid has a molecular weight of 357.22 g/mol, XLogP of -2.96, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid is sourced from PubChem (CID 132501768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).