[[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H24Cl2N6O8P2 — CID 146496740

About [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496740) has the molecular formula C19H24Cl2N6O8P2 and a molecular weight of 597.29 g/mol. Its IUPAC name is [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 146496740
• Molecular Formula: C19H24Cl2N6O8P2
• Molecular Weight: 597.29 g/mol
• Exact Mass: 596.05
• IUPAC Name: [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CN(Cc1cccc(Cl)c1)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C19H24Cl2N6O8P2/c1-26(7-10-3-2-4-12(20)5-10)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32/h2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32)/t11-,13-,15-,16+/m1/s1
• InChIKey: BTNGVMVYZIGGKK-CUBALJKWSA-N
• XLogP: 1.78
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.29
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496740) is [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CN(Cc1cccc(Cl)c1)c1nc(Cl)nc2c1nnn2[C@@H]1C[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is BTNGVMVYZIGGKK-CUBALJKWSA-N. The full InChI is InChI=1S/C19H24Cl2N6O8P2/c1-26(7-10-3-2-4-12(20)5-10)17-14-18(23-19(21)22-17)27(25-24-14)13-6-11(15(28)16(13)29)8-35-37(33,34)9-36(30,31)32/h2-5,11,13,15-16,28-29H,6-9H2,1H3,(H,33,34)(H2,30,31,32)/t11-,13-,15-,16+/m1/s1.

What are the key properties of [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 597.29 g/mol, XLogP of 1.78, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,2R,3S,4R)-4-[5-chloro-7-[(3-chlorophenyl)methyl-methylamino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).