N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide

C37H45N10O9PS — CID 160585896

About N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 160585896) has the molecular formula C37H45N10O9PS and a molecular weight of 837.88 g/mol. Its IUPAC name is N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 160585896
• Molecular Formula: C37H45N10O9PS
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.29
• IUPAC Name: N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
• SMILES: [2H]C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(CC(C)C)nc32)[C@@H](OC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1C
• InChI: InChI=1S/C37H45N10O9PS/c1-20(2)15-25-43-33-27(35(49)44-25)42-19-47(33)37-30(51-7)29(22(4)54-37)56-57(58,52-14-13-38-5)53-16-24-21(3)28(50-6)36(55-24)46-18-41-26-31(39-17-40-32(26)46)45-34(48)23-11-9-8-10-12-23/h8-12,17-22,24,28-30,36-37H,13-16H2,1-4,6-7H3,(H,43,44,49)(H,39,40,45,48)/t21?,22-,24-,28+,29?,30+,36-,37-,57?/m1/s1/i4D
• InChIKey: LCBIATXEUIYXPP-KTBFGKRJSA-N
• XLogP: 4.45
• TPSA: 205.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide (CID 160585896) is N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide is [2H]C[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(CC(C)C)nc32)[C@@H](OC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1C.

What is the InChIKey of N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is LCBIATXEUIYXPP-KTBFGKRJSA-N. The full InChI is InChI=1S/C37H45N10O9PS/c1-20(2)15-25-43-33-27(35(49)44-25)42-19-47(33)37-30(51-7)29(22(4)54-37)56-57(58,52-14-13-38-5)53-16-24-21(3)28(50-6)36(55-24)46-18-41-26-31(39-17-40-32(26)46)45-34(48)23-11-9-8-10-12-23/h8-12,17-22,24,28-30,36-37H,13-16H2,1-4,6-7H3,(H,43,44,49)(H,39,40,45,48)/t21?,22-,24-,28+,29?,30+,36-,37-,57?/m1/s1/i4D.

What are the key properties of N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 837.88 g/mol, XLogP of 4.45, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,5S)-5-[[[(2R,4S,5R)-2-(deuteriomethyl)-4-methoxy-5-[2-(2-methylpropyl)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160585896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).