3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron

C66H68N16O21P2 — CID 162112725

About 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron

3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron (PubChem CID 162112725) has the molecular formula C66H68N16O21P2 and a molecular weight of 1483.31 g/mol. Its IUPAC name is 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron.

Molecular Properties

• Compound Name: 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron
• PubChem CID: 162112725
• Molecular Formula: C66H68N16O21P2
• Molecular Weight: 1483.31 g/mol
• Exact Mass: 1482.42
• IUPAC Name: 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron
• SMILES: O=c1c2nc(-c3ccccc3)n([C@@H]3OC4COP(=O)([O-])O[C@H]4C3O)c2nc2[nH]c(-c3ccc(-n4cc(COCCOCCOCCOCCOCCOCCOCc5cn(-c6ccc(-c7cn8c(=O)c9nc(-c%10ccccc%10)n([C@@H]%10OC%11COP(=O)([O-])O[C@H]%11C%10O)c9nc8[nH]7)cc6)nn5)nn4)cc3)cn12.[H+].[H+]
• InChI: InChI=1S/C66H68N16O21P2/c83-53-55-49(37-98-104(87,88)102-55)100-63(53)81-57(41-7-3-1-4-8-41)69-51-59(81)71-65-67-47(33-77(65)61(51)85)39-11-15-45(16-12-39)79-31-43(73-75-79)35-96-29-27-94-25-23-92-21-19-91-20-22-93-24-26-95-28-30-97-36-44-32-80(76-74-44)46-17-13-40(14-18-46)48-34-78-62(86)52-60(72-66(78)68-48)82(58(70-52)42-9-5-2-6-10-42)64-54(84)56-50(101-64)38-99-105(89,90)103-56/h1-18,31-34,49-50,53-56,63-64,83-84H,19-30,35-38H2,(H,67,71)(H,68,72)(H,87,88)(H,89,90)/t49?,50?,53?,54?,55-,56-,63-,64-/m1/s1
• InChIKey: DESLGCQPRUCHEK-VNLWWDPOSA-N
• XLogP: 3.21
• TPSA: 438.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1483.31
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

The IUPAC name of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron (CID 162112725) is 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron.

What is the SMILES notation for 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

The canonical SMILES for 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron is O=c1c2nc(-c3ccccc3)n([C@@H]3OC4COP(=O)([O-])O[C@H]4C3O)c2nc2[nH]c(-c3ccc(-n4cc(COCCOCCOCCOCCOCCOCCOCc5cn(-c6ccc(-c7cn8c(=O)c9nc(-c%10ccccc%10)n([C@@H]%10OC%11COP(=O)([O-])O[C@H]%11C%10O)c9nc8[nH]7)cc6)nn5)nn4)cc3)cn12.[H+].[H+].

What is the InChIKey of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

The InChIKey is DESLGCQPRUCHEK-VNLWWDPOSA-N. The full InChI is InChI=1S/C66H68N16O21P2/c83-53-55-49(37-98-104(87,88)102-55)100-63(53)81-57(41-7-3-1-4-8-41)69-51-59(81)71-65-67-47(33-77(65)61(51)85)39-11-15-45(16-12-39)79-31-43(73-75-79)35-96-29-27-94-25-23-92-21-19-91-20-22-93-24-26-95-28-30-97-36-44-32-80(76-74-44)46-17-13-40(14-18-46)48-34-78-62(86)52-60(72-66(78)68-48)82(58(70-52)42-9-5-2-6-10-42)64-54(84)56-50(101-64)38-99-105(89,90)103-56/h1-18,31-34,49-50,53-56,63-64,83-84H,19-30,35-38H2,(H,67,71)(H,68,72)(H,87,88)(H,89,90)/t49?,50?,53?,54?,55-,56-,63-,64-/m1/s1.

What are the key properties of 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron?

3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron has a molecular weight of 1483.31 g/mol, XLogP of 3.21, 30 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-[4-[4-[2-[2-[2-[2-[2-[2-[[1-[4-[3-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-2-phenyl-5H-imidazo[1,2-a]purin-6-yl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]phenyl]-2-phenyl-5H-imidazo[1,2-a]purin-9-one;hydron is sourced from PubChem (CID 162112725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).