[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium

C44H55N9O8P+ — CID 137249737

About [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium

[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium (PubChem CID 137249737) has the molecular formula C44H55N9O8P+ and a molecular weight of 868.95 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium.

Molecular Properties

• Compound Name: [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium
• PubChem CID: 137249737
• Molecular Formula: C44H55N9O8P+
• Molecular Weight: 868.95 g/mol
• Exact Mass: 868.39
• IUPAC Name: [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium
• SMILES: COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4ncc5c(=O)[nH]c(N=CN(C)C)nc54)O2)[C@@H]3O[P+](NC(C)C)(NC(C)C)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H54N9O8P/c1-29(2)50-62(51-30(3)4,59-24-12-23-45)61-38-37-41(53-39-36(25-47-53)40(54)49-42(48-39)46-28-52(5)6)60-43(38,26-57-37)27-58-44(31-13-10-9-11-14-31,32-15-19-34(55-7)20-16-32)33-17-21-35(56-8)22-18-33/h9-11,13-22,25,28-30,37-38,41,50-51H,12,24,26-27H2,1-8H3/p+1/t37-,38+,41-,43-/m1/s1
• InChIKey: NFKXAKQXKGEGPD-JZBCXYDMSA-O
• XLogP: 6.02
• TPSA: 191.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.95
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium?

The IUPAC name of [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium (CID 137249737) is [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium.

What is the SMILES notation for [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium?

The canonical SMILES for [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4ncc5c(=O)[nH]c(N=CN(C)C)nc54)O2)[C@@H]3O[P+](NC(C)C)(NC(C)C)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium?

The InChIKey is NFKXAKQXKGEGPD-JZBCXYDMSA-O. The full InChI is InChI=1S/C44H54N9O8P/c1-29(2)50-62(51-30(3)4,59-24-12-23-45)61-38-37-41(53-39-36(25-47-53)40(54)49-42(48-39)46-28-52(5)6)60-43(38,26-57-37)27-58-44(31-13-10-9-11-14-31,32-15-19-34(55-7)20-16-32)33-17-21-35(56-8)22-18-33/h9-11,13-22,25,28-30,37-38,41,50-51H,12,24,26-27H2,1-8H3/p+1/t37-,38+,41-,43-/m1/s1.

What are the key properties of [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium?

[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium has a molecular weight of 868.95 g/mol, XLogP of 6.02, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[6-(dimethylaminomethylideneamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-cyanoethoxy)-bis(propan-2-ylamino)phosphanium is sourced from PubChem (CID 137249737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).