5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate

C29H34N6O10 — CID 10349004

About 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate

5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate (PubChem CID 10349004) has the molecular formula C29H34N6O10 and a molecular weight of 626.62 g/mol. Its IUPAC name is 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate.

Molecular Properties

• Compound Name: 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate
• PubChem CID: 10349004
• Molecular Formula: C29H34N6O10
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.23
• IUPAC Name: 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCC(=O)OCCCOc1ccc(/C=C/[N+](=O)[O-])cc1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C29H34N6O10/c1-29(2)44-24-20(43-28(25(24)45-29)34-17-33-23-26(30)31-16-32-27(23)34)15-42-22(37)6-3-5-21(36)41-14-4-13-40-19-9-7-18(8-10-19)11-12-35(38)39/h7-12,16-17,20,24-25,28H,3-6,13-15H2,1-2H3,(H2,30,31,32)/b12-11+/t20-,24-,25-,28-/m1/s1
• InChIKey: BCPVHPKIESJACI-GEBMJWQESA-N
• XLogP: 2.80
• TPSA: 202.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate?

The IUPAC name of 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate (CID 10349004) is 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate.

What is the SMILES notation for 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate?

The canonical SMILES for 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCC(=O)OCCCOc1ccc(/C=C/[N+](=O)[O-])cc1)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate?

The InChIKey is BCPVHPKIESJACI-GEBMJWQESA-N. The full InChI is InChI=1S/C29H34N6O10/c1-29(2)44-24-20(43-28(25(24)45-29)34-17-33-23-26(30)31-16-32-27(23)34)15-42-22(37)6-3-5-21(36)41-14-4-13-40-19-9-7-18(8-10-19)11-12-35(38)39/h7-12,16-17,20,24-25,28H,3-6,13-15H2,1-2H3,(H2,30,31,32)/b12-11+/t20-,24-,25-,28-/m1/s1.

What are the key properties of 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate?

5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate has a molecular weight of 626.62 g/mol, XLogP of 2.80, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate is sourced from PubChem (CID 10349004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).