4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C43H40N7O18P3 — CID 143690189

About 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 143690189) has the molecular formula C43H40N7O18P3 and a molecular weight of 1035.75 g/mol. Its IUPAC name is 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 143690189
• Molecular Formula: C43H40N7O18P3
• Molecular Weight: 1035.75 g/mol
• Exact Mass: 1035.16
• IUPAC Name: 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: COP(=O)(O)OP(O)N(O)OP(=O)(O)OCC1OC(n2cnc3c(NC(C)c4ccc(C#CCNC(=O)c5ccc(C(=O)O)c(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c5)cc4)ncnc32)CC1O
• InChI: InChI=1S/C43H40N7O18P3/c1-23(48-40-39-41(46-21-45-40)49(22-47-39)37-19-33(53)36(66-37)20-64-71(61,62)67-50(57)69(58)68-70(59,60)63-2)25-7-5-24(6-8-25)4-3-15-44-42(54)26-9-12-29(43(55)56)32(16-26)38-30-13-10-27(51)17-34(30)65-35-18-28(52)11-14-31(35)38/h5-14,16-18,21-23,33,36-37,51,53,57-58H,15,19-20H2,1-2H3,(H,44,54)(H,55,56)(H,59,60)(H,61,62)(H,45,46,48)
• InChIKey: HYNDWFZNUDRBQU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 357.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.75
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 143690189) is 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COP(=O)(O)OP(O)N(O)OP(=O)(O)OCC1OC(n2cnc3c(NC(C)c4ccc(C#CCNC(=O)c5ccc(C(=O)O)c(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c5)cc4)ncnc32)CC1O.

What is the InChIKey of 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is HYNDWFZNUDRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N7O18P3/c1-23(48-40-39-41(46-21-45-40)49(22-47-39)37-19-33(53)36(66-37)20-64-71(61,62)67-50(57)69(58)68-70(59,60)63-2)25-7-5-24(6-8-25)4-3-15-44-42(54)26-9-12-29(43(55)56)32(16-26)38-30-13-10-27(51)17-34(30)65-35-18-28(52)11-14-31(35)38/h5-14,16-18,21-23,33,36-37,51,53,57-58H,15,19-20H2,1-2H3,(H,44,54)(H,55,56)(H,59,60)(H,61,62)(H,45,46,48).

What are the key properties of 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1035.75 g/mol, XLogP of 5.43, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[1-[[9-[4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphanyl]amino]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 143690189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).