N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide

C37H35F2N13O7P2S2 — CID 130245074

About N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130245074) has the molecular formula C37H35F2N13O7P2S2 and a molecular weight of 937.85 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 130245074
• Molecular Formula: C37H35F2N13O7P2S2
• Molecular Weight: 937.85 g/mol
• Exact Mass: 937.17
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
• SMILES: N#CCCOP(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP=S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN
• InChI: InChI=1S/C37H35F2N13O7P2S2/c38-24-28(58-60-62)23(57-36(24)51-18-46-26-30(42-16-44-32(26)51)49-34(53)20-8-3-1-4-9-20)15-48-61(63,55-13-7-12-40)59-29-22(14-41)56-37(25(29)39)52-19-47-27-31(43-17-45-33(27)52)50-35(54)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37H,7,13-15,41H2,(H,48,63)(H,42,44,49,53)(H,43,45,50,54)/t22-,23-,24-,25-,28-,29-,36-,37-,61?/m1/s1
• InChIKey: ISKUIXUKZCZHBR-DCKCPOOTSA-N
• XLogP: 4.44
• TPSA: 253.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.85
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide (CID 130245074) is N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide is N#CCCOP(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP=S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CN.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is ISKUIXUKZCZHBR-DCKCPOOTSA-N. The full InChI is InChI=1S/C37H35F2N13O7P2S2/c38-24-28(58-60-62)23(57-36(24)51-18-46-26-30(42-16-44-32(26)51)49-34(53)20-8-3-1-4-9-20)15-48-61(63,55-13-7-12-40)59-29-22(14-41)56-37(25(29)39)52-19-47-27-31(43-17-45-33(27)52)50-35(54)21-10-5-2-6-11-21/h1-6,8-11,16-19,22-25,28-29,36-37H,7,13-15,41H2,(H,48,63)(H,42,44,49,53)(H,43,45,50,54)/t22-,23-,24-,25-,28-,29-,36-,37-,61?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 937.85 g/mol, XLogP of 4.44, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-3-thiophosphorosooxyoxolan-2-yl]methylamino]-(2-cyanoethoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130245074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).