N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

C41H44N7O7P — CID 136598562

About N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 136598562) has the molecular formula C41H44N7O7P and a molecular weight of 777.82 g/mol. Its IUPAC name is N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 136598562
• Molecular Formula: C41H44N7O7P
• Molecular Weight: 777.82 g/mol
• Exact Mass: 777.30
• IUPAC Name: N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CC#Cc1nn([C@H]2C[C@@H](OP(C)OCCC#N)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c2nc(N=CN(C)C)[nH]c(=O)c12
• InChI: InChI=1S/C41H44N7O7P/c1-7-12-33-37-38(44-40(45-39(37)49)43-27-47(2)3)48(46-33)36-25-34(55-56(6)53-24-11-23-42)35(54-36)26-52-41(28-13-9-8-10-14-28,29-15-19-31(50-4)20-16-29)30-17-21-32(51-5)22-18-30/h8-10,13-22,27,34-36H,11,24-26H2,1-6H3,(H,44,45,49)/t34-,35-,36-,56?/m1/s1
• InChIKey: RVMGRCCKFSCMHF-MYRBOVHTSA-N
• XLogP: 6.28
• TPSA: 158.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.82
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (CID 136598562) is N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is CC#Cc1nn([C@H]2C[C@@H](OP(C)OCCC#N)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c2nc(N=CN(C)C)[nH]c(=O)c12.

What is the InChIKey of N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is RVMGRCCKFSCMHF-MYRBOVHTSA-N. The full InChI is InChI=1S/C41H44N7O7P/c1-7-12-33-37-38(44-40(45-39(37)49)43-27-47(2)3)48(46-33)36-25-34(55-56(6)53-24-11-23-42)35(54-36)26-52-41(28-13-9-8-10-14-28,29-15-19-31(50-4)20-16-29)30-17-21-32(51-5)22-18-30/h8-10,13-22,27,34-36H,11,24-26H2,1-6H3,(H,44,45,49)/t34-,35-,36-,56?/m1/s1.

What are the key properties of N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 777.82 g/mol, XLogP of 6.28, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy(methyl)phosphanyl]oxyoxolan-2-yl]-4-oxo-3-prop-1-ynyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 136598562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).