N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

C47H54N12O10 — CID 159255915

About N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 159255915) has the molecular formula C47H54N12O10 and a molecular weight of 947.02 g/mol. Its IUPAC name is N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 159255915
• Molecular Formula: C47H54N12O10
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.41
• IUPAC Name: N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)C=Nc1nc2c(cnn2C2CC(O)C(CO)O2)c(=O)[nH]1.COc1ccc(C(OCC2OC(n3ncc4c(=O)[nH]c(N=CN(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H36N6O6.C13H18N6O4/c1-39(2)21-35-33-37-31-27(32(42)38-33)19-36-40(31)30-18-28(41)29(46-30)20-45-34(22-8-6-5-7-9-22,23-10-14-25(43-3)15-11-23)24-12-16-26(44-4)17-13-24;1-18(2)6-14-13-16-11-7(12(22)17-13)4-15-19(11)10-3-8(21)9(5-20)23-10/h5-17,19,21,28-30,41H,18,20H2,1-4H3,(H,37,38,42);4,6,8-10,20-21H,3,5H2,1-2H3,(H,16,17,22)
• InChIKey: KVWVYUWNLKLSNN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 265.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.02
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (CID 159255915) is N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1nc2c(cnn2C2CC(O)C(CO)O2)c(=O)[nH]1.COc1ccc(C(OCC2OC(n3ncc4c(=O)[nH]c(N=CN(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

The InChIKey is KVWVYUWNLKLSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6.C13H18N6O4/c1-39(2)21-35-33-37-31-27(32(42)38-33)19-36-40(31)30-18-28(41)29(46-30)20-45-34(22-8-6-5-7-9-22,23-10-14-25(43-3)15-11-23)24-12-16-26(44-4)17-13-24;1-18(2)6-14-13-16-11-7(12(22)17-13)4-15-19(11)10-3-8(21)9(5-20)23-10/h5-17,19,21,28-30,41H,18,20H2,1-4H3,(H,37,38,42);4,6,8-10,20-21H,3,5H2,1-2H3,(H,16,17,22).

What are the key properties of N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?

N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 947.02 g/mol, XLogP of 3.00, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;N'-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 159255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).