N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

C36H39N5O7 — CID 68841900

About N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 68841900) has the molecular formula C36H39N5O7 and a molecular weight of 653.74 g/mol. Its IUPAC name is N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 68841900
• Molecular Formula: C36H39N5O7
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.28
• IUPAC Name: N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: COC(OC[C@H]1O[C@@H](n2ccc(/N=C/N(C)C)nc2=O)C(O)C1O)C(C#N)(OC)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H39N5O7/c1-40(2)24-38-29-20-21-41(34(44)39-29)32-31(43)30(42)28(48-32)22-47-33(45-3)35(23-37,46-4)36(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-21,24,28,30-33,42-43H,22H2,1-4H3/b38-24+/t28-,30?,31?,32-,33?,35?/m1/s1
• InChIKey: KNIADFUVDCNMAN-GEYJZXSYSA-N
• XLogP: 3.02
• TPSA: 151.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 68841900) is N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is COC(OC[C@H]1O[C@@H](n2ccc(/N=C/N(C)C)nc2=O)C(O)C1O)C(C#N)(OC)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is KNIADFUVDCNMAN-GEYJZXSYSA-N. The full InChI is InChI=1S/C36H39N5O7/c1-40(2)24-38-29-20-21-41(34(44)39-29)32-31(43)30(42)28(48-32)22-47-33(45-3)35(23-37,46-4)36(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-21,24,28,30-33,42-43H,22H2,1-4H3/b38-24+/t28-,30?,31?,32-,33?,35?/m1/s1.

What are the key properties of N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide?

N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 653.74 g/mol, XLogP of 3.02, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(2R,5R)-5-[(2-cyano-1,2-dimethoxy-3,3,3-triphenylpropoxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 68841900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).