[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid

C37H38N7O14P — CID 11343420

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid (PubChem CID 11343420) has the molecular formula C37H38N7O14P and a molecular weight of 835.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid
• PubChem CID: 11343420
• Molecular Formula: C37H38N7O14P
• Molecular Weight: 835.72 g/mol
• Exact Mass: 835.22
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCCOCCOCCNC(=O)c2cccc3c2C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C37H38N7O14P/c38-32-29-33(41-17-40-32)44(18-42-29)35-31(48)30(47)27(57-35)16-55-59(51,52)43-9-11-54-13-12-53-10-8-39-34(49)21-2-1-3-24-28(21)36(50)58-37(24)22-6-4-19(45)14-25(22)56-26-15-20(46)5-7-23(26)37/h1-7,14-15,17-18,27,30-31,35,45-48H,8-13,16H2,(H,39,49)(H2,38,40,41)(H2,43,51,52)/t27-,30-,31-,35-/m1/s1
• InChIKey: QOKAOYRKHJYYFI-PLXIXOFTSA-N
• XLogP: 1.18
• TPSA: 301.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.72
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid (CID 11343420) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCCOCCOCCNC(=O)c2cccc3c2C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid?

The InChIKey is QOKAOYRKHJYYFI-PLXIXOFTSA-N. The full InChI is InChI=1S/C37H38N7O14P/c38-32-29-33(41-17-40-32)44(18-42-29)35-31(48)30(47)27(57-35)16-55-59(51,52)43-9-11-54-13-12-53-10-8-39-34(49)21-2-1-3-24-28(21)36(50)58-37(24)22-6-4-19(45)14-25(22)56-26-15-20(46)5-7-23(26)37/h1-7,14-15,17-18,27,30-31,35,45-48H,8-13,16H2,(H,39,49)(H2,38,40,41)(H2,43,51,52)/t27-,30-,31-,35-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid has a molecular weight of 835.72 g/mol, XLogP of 1.18, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid is sourced from PubChem (CID 11343420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).