N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide

C67H63N7O10P2 — CID 177387478

About N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide

N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide (PubChem CID 177387478) has the molecular formula C67H63N7O10P2 and a molecular weight of 1188.23 g/mol. Its IUPAC name is N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide
• PubChem CID: 177387478
• Molecular Formula: C67H63N7O10P2
• Molecular Weight: 1188.23 g/mol
• Exact Mass: 1187.41
• IUPAC Name: N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide
• SMILES: O=c1nc(/N=C\N(Cc2ccccc2)Cc2ccccc2)n(Cc2ccccc2)c2c1ncn2[C@@H]1O[C@H](COP(=O)(OCc2ccccc2)N(Cc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]2OC(c3ccccc3)O[C@H]21
• InChI: InChI=1S/C67H63N7O10P2/c75-63-60-64(72(43-53-29-13-3-14-30-53)67(70-63)69-49-71(41-51-25-9-1-10-26-51)42-52-27-11-2-12-28-52)73(50-68-60)65-62-61(83-66(84-62)58-39-23-8-24-40-58)59(82-65)48-81-86(77,80-47-57-37-21-7-22-38-57)74(44-54-31-15-4-16-32-54)85(76,78-45-55-33-17-5-18-34-55)79-46-56-35-19-6-20-36-56/h1-40,49-50,59,61-62,65-66H,41-48H2/b69-49-/t59-,61-,62-,65-,66?,86?/m1/s1
• InChIKey: AUDSYOAPULOVSM-PMGOQLNISA-N
• XLogP: 13.77
• TPSA: 170.30 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.23
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide?

The IUPAC name of N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide (CID 177387478) is N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide.

What is the SMILES notation for N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide?

The canonical SMILES for N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide is O=c1nc(/N=C\N(Cc2ccccc2)Cc2ccccc2)n(Cc2ccccc2)c2c1ncn2[C@@H]1O[C@H](COP(=O)(OCc2ccccc2)N(Cc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]2OC(c3ccccc3)O[C@H]21.

What is the InChIKey of N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide?

The InChIKey is AUDSYOAPULOVSM-PMGOQLNISA-N. The full InChI is InChI=1S/C67H63N7O10P2/c75-63-60-64(72(43-53-29-13-3-14-30-53)67(70-63)69-49-71(41-51-25-9-1-10-26-51)42-52-27-11-2-12-28-52)73(50-68-60)65-62-61(83-66(84-62)58-39-23-8-24-40-58)59(82-65)48-81-86(77,80-47-57-37-21-7-22-38-57)74(44-54-31-15-4-16-32-54)85(76,78-45-55-33-17-5-18-34-55)79-46-56-35-19-6-20-36-56/h1-40,49-50,59,61-62,65-66H,41-48H2/b69-49-/t59-,61-,62-,65-,66?,86?/m1/s1.

What are the key properties of N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide?

N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide has a molecular weight of 1188.23 g/mol, XLogP of 13.77, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(3aR,4R,6R,6aR)-6-[[[benzyl-bis(phenylmethoxy)phosphorylamino]-phenylmethoxyphosphoryl]oxymethyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-benzyl-6-oxopurin-2-yl]-N,N-dibenzylmethanimidamide is sourced from PubChem (CID 177387478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).