[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H19Cl2N6O7P — CID 142586933

IUPAC[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19Cl2N6O7P/c18-9-4-2-1-3-8(9)5-20-14-11-15(22-17(19)21-14)25(24-23-11)16-13(27)12(26)10(32-16)6-31-7-33(28,29)30/h1-4,10,12-13,16,26-27H,5-7H2,(H,20,21,22)(H2,28,29,30)/t10-,12-,13-,16-/m1/s1
InChIKeyNMDIEIRMEGVYAC-XNIJJKJLSA-N
MW521.25 g/mol
LogP0.91
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 142586933) has the molecular formula C17H19Cl2N6O7P and a molecular weight of 521.25 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID142586933
Molecular FormulaC17H19Cl2N6O7P
Molecular Weight521.25 g/mol
Exact Mass520.04
IUPAC Name[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19Cl2N6O7P/c18-9-4-2-1-3-8(9)5-20-14-11-15(22-17(19)21-14)25(24-23-11)16-13(27)12(26)10(32-16)6-31-7-33(28,29)30/h1-4,10,12-13,16,26-27H,5-7H2,(H,20,21,22)(H2,28,29,30)/t10-,12-,13-,16-/m1/s1
InChIKeyNMDIEIRMEGVYAC-XNIJJKJLSA-N
XLogP0.91
TPSA184.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.25
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 142586933) is [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2nnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is NMDIEIRMEGVYAC-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H19Cl2N6O7P/c18-9-4-2-1-3-8(9)5-20-14-11-15(22-17(19)21-14)25(24-23-11)16-13(27)12(26)10(32-16)6-31-7-33(28,29)30/h1-4,10,12-13,16,26-27H,5-7H2,(H,20,21,22)(H2,28,29,30)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 521.25 g/mol, XLogP of 0.91, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[5-chloro-7-[(2-chlorophenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 142586933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).