[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

C25H37N7O6 — CID 123626550

About [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 123626550) has the molecular formula C25H37N7O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

• Compound Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
• PubChem CID: 123626550
• Molecular Formula: C25H37N7O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.28
• IUPAC Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
• SMILES: CCC(CC)OC1C=C(C(=O)OCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)CC(N)C1NC(C)=O
• InChI: InChI=1S/C25H37N7O6/c1-4-13(5-2)38-17-7-12(6-15(26)20(17)31-11(3)33)25(36)37-9-16-22(34)23(35)19(32-16)14-8-28-21-18(14)29-10-30-24(21)27/h7-8,10,13,15-17,19-20,22-23,28,32,34-35H,4-6,9,26H2,1-3H3,(H,31,33)(H2,27,29,30)
• InChIKey: JZDFQZHAGIJLJV-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 210.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?

The IUPAC name of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 123626550) is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.

What is the SMILES notation for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?

The canonical SMILES for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is CCC(CC)OC1C=C(C(=O)OCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)CC(N)C1NC(C)=O.

What is the InChIKey of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?

The InChIKey is JZDFQZHAGIJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O6/c1-4-13(5-2)38-17-7-12(6-15(26)20(17)31-11(3)33)25(36)37-9-16-22(34)23(35)19(32-16)14-8-28-21-18(14)29-10-30-24(21)27/h7-8,10,13,15-17,19-20,22-23,28,32,34-35H,4-6,9,26H2,1-3H3,(H,31,33)(H2,27,29,30).

What are the key properties of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 531.61 g/mol, XLogP of -0.45, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 123626550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).