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

C18H21Cl2N6O7P — CID 142586986

IUPAC[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESCN(Cc1cccc(Cl)c1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21Cl2N6O7P/c1-25(6-9-3-2-4-10(19)5-9)15-12-16(22-18(20)21-15)26(24-23-12)17-14(28)13(27)11(33-17)7-32-8-34(29,30)31/h2-5,11,13-14,17,27-28H,6-8H2,1H3,(H2,29,30,31)/t11-,13-,14-,17-/m1/s1
InChIKeyOIOYXCMTHCVMGJ-LSCFUAHRSA-N
MW535.28 g/mol
LogP0.94
Rot. Bonds8

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

[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 142586986) has the molecular formula C18H21Cl2N6O7P and a molecular weight of 535.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-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-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID142586986
Molecular FormulaC18H21Cl2N6O7P
Molecular Weight535.28 g/mol
Exact Mass534.06
IUPAC Name[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESCN(Cc1cccc(Cl)c1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H21Cl2N6O7P/c1-25(6-9-3-2-4-10(19)5-9)15-12-16(22-18(20)21-15)26(24-23-12)17-14(28)13(27)11(33-17)7-32-8-34(29,30)31/h2-5,11,13-14,17,27-28H,6-8H2,1H3,(H2,29,30,31)/t11-,13-,14-,17-/m1/s1
InChIKeyOIOYXCMTHCVMGJ-LSCFUAHRSA-N
XLogP0.94
TPSA176.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.28
LogP ≤ 50.94
H-Bond Donors ≤ 54
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-[(3-chlorophenyl)methyl-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-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 142586986) is [(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-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-[(3-chlorophenyl)methyl-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-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is CN(Cc1cccc(Cl)c1)c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is OIOYXCMTHCVMGJ-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H21Cl2N6O7P/c1-25(6-9-3-2-4-10(19)5-9)15-12-16(22-18(20)21-15)26(24-23-12)17-14(28)13(27)11(33-17)7-32-8-34(29,30)31/h2-5,11,13-14,17,27-28H,6-8H2,1H3,(H2,29,30,31)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 535.28 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 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-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 142586986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).