N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane

C40H53FN10O12P2S — CID 158867917

About N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane

N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane (PubChem CID 158867917) has the molecular formula C40H53FN10O12P2S and a molecular weight of 981.95 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane.

Molecular Properties

• Compound Name: N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane
• PubChem CID: 158867917
• Molecular Formula: C40H53FN10O12P2S
• Molecular Weight: 981.95 g/mol
• Exact Mass: 981.32
• IUPAC Name: N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane
• SMILES: [2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC
• InChI: InChI=1S/C39H49FN10O11P2S.CH4O/c1-23(2)50(24(3)4)62(55-18-15-41-6)60-32-27(59-37(29(32)40)48-17-14-28(51)46-39(48)53)20-57-63(64,56-19-16-42-7)61-31-25(5)58-38(33(31)54-8)49-22-45-30-34(43-21-44-35(30)49)47-36(52)26-12-10-9-11-13-26;1-2/h9-14,17,21-25,27,29,31-33,37-38H,15-16,18-20H2,1-5,8H3,(H,46,51,53)(H,43,44,47,52);2H,1H3/t25-,27-,29+,31?,32?,33+,37-,38-,62?,63?;/m1./s1/i5D;2T
• InChIKey: JBMCZUDCYJEMMP-QBVMQIHJSA-N
• XLogP: 4.63
• TPSA: 233.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.95
LogP ≤ 5	4.63
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': '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,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?

The IUPAC name of N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane (CID 158867917) is N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane.

What is the SMILES notation for N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?

The canonical SMILES for N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane is [2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)C1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.[3H]OC.

What is the InChIKey of N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?

The InChIKey is JBMCZUDCYJEMMP-QBVMQIHJSA-N. The full InChI is InChI=1S/C39H49FN10O11P2S.CH4O/c1-23(2)50(24(3)4)62(55-18-15-41-6)60-32-27(59-37(29(32)40)48-17-14-28(51)46-39(48)53)20-57-63(64,56-19-16-42-7)61-31-25(5)58-38(33(31)54-8)49-22-45-30-34(43-21-44-35(30)49)47-36(52)26-12-10-9-11-13-26;1-2/h9-14,17,21-25,27,29,31-33,37-38H,15-16,18-20H2,1-5,8H3,(H,46,51,53)(H,43,44,47,52);2H,1H3/t25-,27-,29+,31?,32?,33+,37-,38-,62?,63?;/m1./s1/i5D;2T.

What are the key properties of N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane?

N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane has a molecular weight of 981.95 g/mol, XLogP of 4.63, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3S,5R)-5-(deuteriomethyl)-4-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-fluorooxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide;tritiooxymethane is sourced from PubChem (CID 158867917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).