[5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate

C35H46N16O15P2 — CID 88990121

About [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate

[5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 88990121) has the molecular formula C35H46N16O15P2 and a molecular weight of 992.80 g/mol. Its IUPAC name is [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 88990121
• Molecular Formula: C35H46N16O15P2
• Molecular Weight: 992.80 g/mol
• Exact Mass: 992.28
• IUPAC Name: [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C=C(N)CCC1OC(n2cnc3c(N)ncnc32)C(OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C2OC)C1OC
• InChI: InChI=1S/C35H46N16O15P2/c1-14(36)4-5-15-23(58-2)25(34(62-15)50-12-47-19-28(38)41-9-44-31(19)50)65-68(56,57)61-7-17-24(59-3)26(35(64-17)51-13-48-20-29(39)42-10-45-32(20)51)66-67(54,55)60-6-16-21(52)22(53)33(63-16)49-11-46-18-27(37)40-8-43-30(18)49/h8-13,15-17,21-26,33-35,52-53H,1,4-7,36H2,2-3H3,(H,54,55)(H,56,57)(H2,37,40,43)(H2,38,41,44)(H2,39,42,45)
• InChIKey: SCOBHGZCJZAACO-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 433.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.80
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate (CID 88990121) is [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate is C=C(N)CCC1OC(n2cnc3c(N)ncnc32)C(OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C2OC)C1OC.

What is the InChIKey of [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is SCOBHGZCJZAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N16O15P2/c1-14(36)4-5-15-23(58-2)25(34(62-15)50-12-47-19-28(38)41-9-44-31(19)50)65-68(56,57)61-7-17-24(59-3)26(35(64-17)51-13-48-20-29(39)42-10-45-32(20)51)66-67(54,55)60-6-16-21(52)22(53)33(63-16)49-11-46-18-27(37)40-8-43-30(18)49/h8-13,15-17,21-26,33-35,52-53H,1,4-7,36H2,2-3H3,(H,54,55)(H,56,57)(H2,37,40,43)(H2,38,41,44)(H2,39,42,45).

What are the key properties of [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate?

[5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 992.80 g/mol, XLogP of -1.05, 18 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-aminobut-3-enyl)-2-(6-aminopurin-9-yl)-4-methoxyoxolan-3-yl] [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-methoxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 88990121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).