N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide

C38H35F2N13O7P2S2 — CID 130245348

About N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 130245348) has the molecular formula C38H35F2N13O7P2S2 and a molecular weight of 949.86 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 130245348
• Molecular Formula: C38H35F2N13O7P2S2
• Molecular Weight: 949.86 g/mol
• Exact Mass: 949.17
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: C=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(=S)(NC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP=S)OCCC#N
• InChI: InChI=1S/C38H35F2N13O7P2S2/c1-42-15-23-30(26(40)38(57-23)53-20-48-28-32(44-18-46-34(28)53)51-36(55)22-11-6-3-7-12-22)60-62(64,56-14-8-13-41)49-16-24-29(59-61-63)25(39)37(58-24)52-19-47-27-31(43-17-45-33(27)52)50-35(54)21-9-4-2-5-10-21/h2-7,9-12,17-20,23-26,29-30,37-38H,1,8,14-16H2,(H,49,64)(H,43,45,50,54)(H,44,46,51,55)/t23-,24-,25-,26-,29-,30-,37-,38-,62?/m1/s1
• InChIKey: YKWAXFAFLBNVAP-BKXVTBNSSA-N
• XLogP: 5.18
• TPSA: 239.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide (CID 130245348) is N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide.

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

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

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

The InChIKey is YKWAXFAFLBNVAP-BKXVTBNSSA-N. The full InChI is InChI=1S/C38H35F2N13O7P2S2/c1-42-15-23-30(26(40)38(57-23)53-20-48-28-32(44-18-46-34(28)53)51-36(55)22-11-6-3-7-12-22)60-62(64,56-14-8-13-41)49-16-24-29(59-61-63)25(39)37(58-24)52-19-47-27-31(43-17-45-33(27)52)50-35(54)21-9-4-2-5-10-21/h2-7,9-12,17-20,23-26,29-30,37-38H,1,8,14-16H2,(H,49,64)(H,43,45,50,54)(H,44,46,51,55)/t23-,24-,25-,26-,29-,30-,37-,38-,62?/m1/s1.

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

N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 949.86 g/mol, XLogP of 5.18, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-[(methylideneamino)methyl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]amino]methyl]-3-fluoro-4-thiophosphorosooxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 130245348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).