N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C60H76N10O23P2S2 — CID 170536456

About N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 170536456) has the molecular formula C60H76N10O23P2S2 and a molecular weight of 1431.40 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 170536456
• Molecular Formula: C60H76N10O23P2S2
• Molecular Weight: 1431.40 g/mol
• Exact Mass: 1430.40
• IUPAC Name: N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• SMILES: COCCOC1[C@@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C(OCCOC)[C@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OCCOC)[C@H]2OC)[C@@H](CO)O[C@H]1n1cc(C)c(NC(=O)c2ccccc2)nc1=O
• InChI: InChI=1S/C60H76N10O23P2S2/c1-36-30-68(58(75)65-50(36)63-53(73)39-16-10-8-11-17-39)56-48(83-28-25-79-5)45(41(33-71)89-56)92-94(96,85-22-14-20-61)88-35-43-46(49(84-29-26-80-6)57(91-43)69-31-37(2)51(66-59(69)76)64-54(74)40-18-12-9-13-19-40)93-95(97,86-23-15-21-62)87-34-42-44(81-7)47(82-27-24-78-4)55(90-42)70-32-38(3)52(72)67-60(70)77/h8-13,16-19,30-32,41-49,55-57,71H,14-15,22-29,33-35H2,1-7H3,(H,67,72,77)(H,63,65,73,75)(H,64,66,74,76)/t41-,42-,43-,44+,45+,46+,47?,48?,49?,55-,56-,57-,94?,95?/m1/s1
• InChIKey: RKENBEUPWBCYSC-UOFSLSKDSA-N
• XLogP: 3.39
• TPSA: 398.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1431.40
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 170536456) is N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is COCCOC1[C@@H](OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(NC(=O)c4ccccc4)nc3=O)C(OCCOC)[C@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C(OCCOC)[C@H]2OC)[C@@H](CO)O[C@H]1n1cc(C)c(NC(=O)c2ccccc2)nc1=O.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is RKENBEUPWBCYSC-UOFSLSKDSA-N. The full InChI is InChI=1S/C60H76N10O23P2S2/c1-36-30-68(58(75)65-50(36)63-53(73)39-16-10-8-11-17-39)56-48(83-28-25-79-5)45(41(33-71)89-56)92-94(96,85-22-14-20-61)88-35-43-46(49(84-29-26-80-6)57(91-43)69-31-37(2)51(66-59(69)76)64-54(74)40-18-12-9-13-19-40)93-95(97,86-23-15-21-62)87-34-42-44(81-7)47(82-27-24-78-4)55(90-42)70-32-38(3)52(72)67-60(70)77/h8-13,16-19,30-32,41-49,55-57,71H,14-15,22-29,33-35H2,1-7H3,(H,67,72,77)(H,63,65,73,75)(H,64,66,74,76)/t41-,42-,43-,44+,45+,46+,47?,48?,49?,55-,56-,57-,94?,95?/m1/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1431.40 g/mol, XLogP of 3.39, 37 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 170536456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).