[[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid

C21H29N5O16P4 — CID 135509770

About [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid

[[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid (PubChem CID 135509770) has the molecular formula C21H29N5O16P4 and a molecular weight of 731.38 g/mol. Its IUPAC name is [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid.

Molecular Properties

• Compound Name: [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid
• PubChem CID: 135509770
• Molecular Formula: C21H29N5O16P4
• Molecular Weight: 731.38 g/mol
• Exact Mass: 731.06
• IUPAC Name: [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid
• SMILES: CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)C(=O)P(=O)(O)O)O3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C21H29N5O16P4/c1-2-3-4-12-5-7-13(8-6-12)23-20-24-18-17(19(28)25-20)22-11-26(18)16-9-14(27)15(40-16)10-39-45(35,36)42-46(37,38)41-44(33,34)21(29)43(30,31)32/h5-8,11,14-16,27H,2-4,9-10H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,30,31,32)(H2,23,24,25,28)/t14-,15+,16+/m0/s1
• InChIKey: NZDRXWHHKWAZMW-ARFHVFGLSA-N
• XLogP: 2.59
• TPSA: 319.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.38
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid?

The IUPAC name of [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid (CID 135509770) is [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid.

What is the SMILES notation for [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid?

The canonical SMILES for [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid is CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)C(=O)P(=O)(O)O)O3)c(=O)[nH]2)cc1.

What is the InChIKey of [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid?

The InChIKey is NZDRXWHHKWAZMW-ARFHVFGLSA-N. The full InChI is InChI=1S/C21H29N5O16P4/c1-2-3-4-12-5-7-13(8-6-12)23-20-24-18-17(19(28)25-20)22-11-26(18)16-9-14(27)15(40-16)10-39-45(35,36)42-46(37,38)41-44(33,34)21(29)43(30,31)32/h5-8,11,14-16,27H,2-4,9-10H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H2,30,31,32)(H2,23,24,25,28)/t14-,15+,16+/m0/s1.

What are the key properties of [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid?

[[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid has a molecular weight of 731.38 g/mol, XLogP of 2.59, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylphosphonic acid is sourced from PubChem (CID 135509770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).