[[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C17H26ClN5O11P2 — CID 153461313

About [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 153461313) has the molecular formula C17H26ClN5O11P2 and a molecular weight of 573.82 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 153461313
• Molecular Formula: C17H26ClN5O11P2
• Molecular Weight: 573.82 g/mol
• Exact Mass: 573.08
• IUPAC Name: [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CCCCCOC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O
• InChI: InChI=1S/C17H26ClN5O11P2/c1-2-3-4-5-32-17(26)21-13-10-14(22-16(18)20-13)23(7-19-10)15-12(25)11(24)9(34-15)6-33-36(30,31)8-35(27,28)29/h7,9,11-12,15,24-25H,2-6,8H2,1H3,(H,30,31)(H2,27,28,29)(H,20,21,22,26)/t9-,11+,12?,15-/m1/s1
• InChIKey: ZXWNPSZTUUVCHU-WABSSEDKSA-N
• XLogP: 1.17
• TPSA: 235.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.82
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 153461313) is [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CCCCCOC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O.

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

The InChIKey is ZXWNPSZTUUVCHU-WABSSEDKSA-N. The full InChI is InChI=1S/C17H26ClN5O11P2/c1-2-3-4-5-32-17(26)21-13-10-14(22-16(18)20-13)23(7-19-10)15-12(25)11(24)9(34-15)6-33-36(30,31)8-35(27,28)29/h7,9,11-12,15,24-25H,2-6,8H2,1H3,(H,30,31)(H2,27,28,29)(H,20,21,22,26)/t9-,11+,12?,15-/m1/s1.

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

[[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 573.82 g/mol, XLogP of 1.17, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[2-chloro-6-(pentoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 153461313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).