[[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H25ClN6O8P2 — CID 146496806

About [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146496806) has the molecular formula C20H25ClN6O8P2 and a molecular weight of 574.86 g/mol. Its IUPAC name is [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 146496806
• Molecular Formula: C20H25ClN6O8P2
• Molecular Weight: 574.86 g/mol
• Exact Mass: 574.09
• IUPAC Name: [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1CC(n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H25ClN6O8P2/c21-20-23-18(22-13-6-5-10-3-1-2-4-12(10)13)15-19(24-20)27(26-25-15)14-7-11(16(28)17(14)29)8-35-37(33,34)9-36(30,31)32/h1-4,11,13-14,16-17,28-29H,5-9H2,(H,33,34)(H,22,23,24)(H2,30,31,32)/t11-,13+,14?,16-,17+/m1/s1
• InChIKey: GGZDFQHZRFNAEU-VNHGCOAGSA-N
• XLogP: 1.59
• TPSA: 213.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
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)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146496806) is [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1CC(n2nnc3c(N[C@H]4CCc5ccccc54)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is GGZDFQHZRFNAEU-VNHGCOAGSA-N. The full InChI is InChI=1S/C20H25ClN6O8P2/c21-20-23-18(22-13-6-5-10-3-1-2-4-12(10)13)15-19(24-20)27(26-25-15)14-7-11(16(28)17(14)29)8-35-37(33,34)9-36(30,31)32/h1-4,11,13-14,16-17,28-29H,5-9H2,(H,33,34)(H,22,23,24)(H2,30,31,32)/t11-,13+,14?,16-,17+/m1/s1.

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

[[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 574.86 g/mol, XLogP of 1.59, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,2R,3S)-4-[5-chloro-7-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146496806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).