N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide

C30H41N10O6P — CID 135295909

About N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide

N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide (PubChem CID 135295909) has the molecular formula C30H41N10O6P and a molecular weight of 668.70 g/mol. Its IUPAC name is N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide
• PubChem CID: 135295909
• Molecular Formula: C30H41N10O6P
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.29
• IUPAC Name: N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide
• SMILES: CC[C@@H]1CN(P(=O)(OC[C@@H]2CNCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)N(C)C)CC(N2C=C(C)CNC2=O)O1
• InChI: InChI=1S/C30H41N10O6P/c1-5-22-15-38(16-25(45-22)39-14-20(2)11-32-30(39)42)47(43,37(3)4)44-17-23-12-31-13-24(46-23)40-19-35-26-27(33-18-34-28(26)40)36-29(41)21-9-7-6-8-10-21/h6-10,14,18-19,22-25,31H,5,11-13,15-17H2,1-4H3,(H,32,42)(H,33,34,36,41)/t22-,23+,24?,25?,47?/m1/s1
• InChIKey: GVLVURYZICCQPF-WVAWBXHSSA-N
• XLogP: 2.62
• TPSA: 168.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide (CID 135295909) is N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide is CC[C@@H]1CN(P(=O)(OC[C@@H]2CNCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)N(C)C)CC(N2C=C(C)CNC2=O)O1.

What is the InChIKey of N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide?

The InChIKey is GVLVURYZICCQPF-WVAWBXHSSA-N. The full InChI is InChI=1S/C30H41N10O6P/c1-5-22-15-38(16-25(45-22)39-14-20(2)11-32-30(39)42)47(43,37(3)4)44-17-23-12-31-13-24(46-23)40-19-35-26-27(33-18-34-28(26)40)36-29(41)21-9-7-6-8-10-21/h6-10,14,18-19,22-25,31H,5,11-13,15-17H2,1-4H3,(H,32,42)(H,33,34,36,41)/t22-,23+,24?,25?,47?/m1/s1.

What are the key properties of N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide?

N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide has a molecular weight of 668.70 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(6S)-6-[[dimethylamino-[(2R)-2-ethyl-6-(5-methyl-2-oxo-1,6-dihydropyrimidin-3-yl)morpholin-4-yl]phosphoryl]oxymethyl]morpholin-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 135295909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).