[[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H22ClN5O9P2 — CID 157243604

About [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 157243604) has the molecular formula C20H22ClN5O9P2 and a molecular weight of 573.82 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 157243604
• Molecular Formula: C20H22ClN5O9P2
• Molecular Weight: 573.82 g/mol
• Exact Mass: 573.06
• IUPAC Name: [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C=CC5)nc(Cl)nc32)[C@@H](O)C1O
• InChI: InChI=1S/C20H22ClN5O9P2/c21-20-24-17(23-12-5-4-10-2-1-3-11(10)6-12)14-18(25-20)26(8-22-14)19-16(28)15(27)13(35-19)7-34-37(32,33)9-36(29,30)31/h1,3-6,8,13,15-16,19,27-28H,2,7,9H2,(H,32,33)(H,23,24,25)(H2,29,30,31)/t13-,15?,16+,19-/m1/s1
• InChIKey: AVMNNCVEVSPSBY-OMOUFDEYSA-N
• XLogP: 1.75
• TPSA: 209.38 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	573.82
LogP ≤ 5	1.75
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,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 157243604) is [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc5c(c4)C=CC5)nc(Cl)nc32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is AVMNNCVEVSPSBY-OMOUFDEYSA-N. The full InChI is InChI=1S/C20H22ClN5O9P2/c21-20-24-17(23-12-5-4-10-2-1-3-11(10)6-12)14-18(25-20)26(8-22-14)19-16(28)15(27)13(35-19)7-34-37(32,33)9-36(29,30)31/h1,3-6,8,13,15-16,19,27-28H,2,7,9H2,(H,32,33)(H,23,24,25)(H2,29,30,31)/t13-,15?,16+,19-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 573.82 g/mol, XLogP of 1.75, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[2-chloro-6-(1H-inden-5-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 157243604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).