N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C44H53N10O7PS — CID 137048841

About N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 137048841) has the molecular formula C44H53N10O7PS and a molecular weight of 897.01 g/mol. Its IUPAC name is N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 137048841
• Molecular Formula: C44H53N10O7PS
• Molecular Weight: 897.01 g/mol
• Exact Mass: 896.36
• IUPAC Name: N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: [C-]#[N+]CCOP(=S)(NC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1CO)OCC1OC(N=CN(C)C)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H53N10O7PS/c1-29(2)41(56)49-43-48-40-39(42(57)50-43)47-28-54(40)38-24-34(35(25-55)61-38)52-62(63,58-22-21-45-3)59-26-36-33(23-37(60-36)46-27-53(4)5)51-44(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32/h6-20,27-29,33-38,51,55H,21-26H2,1-2,4-5H3,(H,52,63)(H2,48,49,50,56,57)
• InChIKey: CSYFNYUZUNENFQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 193.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.01
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 137048841) is N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is [C-]#[N+]CCOP(=S)(NC1CC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)OC1CO)OCC1OC(N=CN(C)C)CC1NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is CSYFNYUZUNENFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N10O7PS/c1-29(2)41(56)49-43-48-40-39(42(57)50-43)47-28-54(40)38-24-34(35(25-55)61-38)52-62(63,58-22-21-45-3)59-26-36-33(23-37(60-36)46-27-53(4)5)51-44(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32/h6-20,27-29,33-38,51,55H,21-26H2,1-2,4-5H3,(H,52,63)(H2,48,49,50,56,57).

What are the key properties of N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 897.01 g/mol, XLogP of 4.78, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[4-[[[5-(dimethylaminomethylideneamino)-3-(tritylamino)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]amino]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 137048841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).