[[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C18H22ClN5O9P2 — CID 130205976

About [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130205976) has the molecular formula C18H22ClN5O9P2 and a molecular weight of 549.80 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 130205976
• Molecular Formula: C18H22ClN5O9P2
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.06
• IUPAC Name: [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H22ClN5O9P2/c19-18-22-15(20-6-10-4-2-1-3-5-10)11-7-21-24(16(11)23-18)17-14(26)13(25)12(33-17)8-32-35(30,31)9-34(27,28)29/h1-5,7,12-14,17,25-26H,6,8-9H2,(H,30,31)(H,20,22,23)(H2,27,28,29)/t12-,13-,14-,17-/m1/s1
• InChIKey: WSMAWKQTHDXPAT-VMUDFCTBSA-N
• XLogP: 1.05
• TPSA: 209.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.80
LogP ≤ 5	1.05
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 [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130205976) is [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is WSMAWKQTHDXPAT-VMUDFCTBSA-N. The full InChI is InChI=1S/C18H22ClN5O9P2/c19-18-22-15(20-6-10-4-2-1-3-5-10)11-7-21-24(16(11)23-18)17-14(26)13(25)12(33-17)8-32-35(30,31)9-34(27,28)29/h1-5,7,12-14,17,25-26H,6,8-9H2,(H,30,31)(H,20,22,23)(H2,27,28,29)/t12-,13-,14-,17-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 549.80 g/mol, XLogP of 1.05, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[4-(benzylamino)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130205976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).