tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H39BrN4O8 — CID 163239263

About tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163239263) has the molecular formula C28H39BrN4O8 and a molecular weight of 639.54 g/mol. Its IUPAC name is tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 163239263
• Molecular Formula: C28H39BrN4O8
• Molecular Weight: 639.54 g/mol
• Exact Mass: 638.20
• IUPAC Name: tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCO)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C28H39BrN4O8/c1-26(2,3)40-24(35)33(25(36)41-27(4,5)6)22-18-16(29)14-32(21(18)30-15-31-22)23-20-19(38-28(7,8)39-20)17(37-23)12-10-9-11-13-34/h10,12,14-15,17,19-20,23,34H,9,11,13H2,1-8H3/b12-10+/t17-,19-,20-,23-/m1/s1
• InChIKey: FYBDGOXZXSSPHW-YVFQUTKMSA-N
• XLogP: 5.62
• TPSA: 134.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.54
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163239263) is tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCO)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is FYBDGOXZXSSPHW-YVFQUTKMSA-N. The full InChI is InChI=1S/C28H39BrN4O8/c1-26(2,3)40-24(35)33(25(36)41-27(4,5)6)22-18-16(29)14-32(21(18)30-15-31-22)23-20-19(38-28(7,8)39-20)17(37-23)12-10-9-11-13-34/h10,12,14-15,17,19-20,23,34H,9,11,13H2,1-8H3/b12-10+/t17-,19-,20-,23-/m1/s1.

What are the key properties of tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 639.54 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[(3aR,4R,6R,6aR)-6-[(E)-5-hydroxypent-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163239263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).