N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C38H58N11O11P — CID 174082578

About N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 174082578) has the molecular formula C38H58N11O11P and a molecular weight of 875.92 g/mol. Its IUPAC name is N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 174082578
• Molecular Formula: C38H58N11O11P
• Molecular Weight: 875.92 g/mol
• Exact Mass: 875.41
• IUPAC Name: N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: CC[C@@H]1CN(CC(=O)N[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C(OCCOC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C38H58N11O11P/c1-10-25-17-46(19-27(58-25)47-16-24(8)33(52)45-38(47)54)18-26(50)41-35-29(60-61(57-13-11-12-39)49(22(4)5)23(6)7)30(56-15-14-55-9)36(59-35)48-20-40-28-31(48)42-37(44-34(28)53)43-32(51)21(2)3/h16,20-23,25,27,29-30,35-36H,10-11,13-15,17-19H2,1-9H3,(H,41,50)(H,45,52,54)(H2,42,43,44,51,53)/t25-,27-,29-,30?,35+,36-,61?/m1/s1
• InChIKey: PPNLKVDKWHCISH-PKFZWRLRSA-N
• XLogP: 1.85
• TPSA: 262.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.92
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 174082578) is N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC[C@@H]1CN(CC(=O)N[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C(OCCOC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is PPNLKVDKWHCISH-PKFZWRLRSA-N. The full InChI is InChI=1S/C38H58N11O11P/c1-10-25-17-46(19-27(58-25)47-16-24(8)33(52)45-38(47)54)18-26(50)41-35-29(60-61(57-13-11-12-39)49(22(4)5)23(6)7)30(56-15-14-55-9)36(59-35)48-20-40-28-31(48)42-37(44-34(28)53)43-32(51)21(2)3/h16,20-23,25,27,29-30,35-36H,10-11,13-15,17-19H2,1-9H3,(H,41,50)(H,45,52,54)(H2,42,43,44,51,53)/t25-,27-,29-,30?,35+,36-,61?/m1/s1.

What are the key properties of N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 875.92 g/mol, XLogP of 1.85, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4R,5S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[2-[(2R,6R)-2-ethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]acetyl]amino]-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 174082578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).