[[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H30ClN5O9P2 — CID 153461342

About [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 153461342) has the molecular formula C20H30ClN5O9P2 and a molecular weight of 581.89 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 153461342
• Molecular Formula: C20H30ClN5O9P2
• Molecular Weight: 581.89 g/mol
• Exact Mass: 581.12
• IUPAC Name: [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-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(N4CCC5(CCCC5)CC4)nc(Cl)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C20H30ClN5O9P2/c21-19-23-16(25-7-5-20(6-8-25)3-1-2-4-20)13-17(24-19)26(10-22-13)18-15(28)14(27)12(35-18)9-34-37(32,33)11-36(29,30)31/h10,12,14-15,18,27-28H,1-9,11H2,(H,32,33)(H2,29,30,31)/t12-,14+,15?,18-/m1/s1
• InChIKey: GULZMLQMYGLIOW-MEQMSXBBSA-N
• XLogP: 1.60
• TPSA: 200.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.89
LogP ≤ 5	1.60
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 [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 153461342) is [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-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(N4CCC5(CCCC5)CC4)nc(Cl)nc32)C(O)[C@H]1O.

What is the InChIKey of [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is GULZMLQMYGLIOW-MEQMSXBBSA-N. The full InChI is InChI=1S/C20H30ClN5O9P2/c21-19-23-16(25-7-5-20(6-8-25)3-1-2-4-20)13-17(24-19)26(10-22-13)18-15(28)14(27)12(35-18)9-34-37(32,33)11-36(29,30)31/h10,12,14-15,18,27-28H,1-9,11H2,(H,32,33)(H2,29,30,31)/t12-,14+,15?,18-/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 581.89 g/mol, XLogP of 1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[6-(8-azaspiro[4.5]decan-8-yl)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 153461342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).