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

C25H38N6O6 — CID 123700962

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

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate (PubChem CID 123700962) has the molecular formula C25H38N6O6 and a molecular weight of 518.62 g/mol. Its IUPAC name is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate
• PubChem CID: 123700962
• Molecular Formula: C25H38N6O6
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate
• SMILES: CCC(CC)C(NC(C)=O)C1CCC(C(=O)OCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)C1O
• InChI: InChI=1S/C25H38N6O6/c1-4-12(5-2)17(30-11(3)32)13-6-7-14(21(13)33)25(36)37-9-16-22(34)23(35)19(31-16)15-8-27-20-18(15)28-10-29-24(20)26/h8,10,12-14,16-17,19,21-23,27,31,33-35H,4-7,9H2,1-3H3,(H,30,32)(H2,26,28,29)
• InChIKey: XEAPTBKNVWRZIY-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 195.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate?

The IUPAC name of [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate (CID 123700962) is [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-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 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate?

The canonical SMILES for [5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate is CCC(CC)C(NC(C)=O)C1CCC(C(=O)OCC2NC(c3c[nH]c4c(N)ncnc34)C(O)C2O)C1O.

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

The InChIKey is XEAPTBKNVWRZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O6/c1-4-12(5-2)17(30-11(3)32)13-6-7-14(21(13)33)25(36)37-9-16-22(34)23(35)19(31-16)15-8-27-20-18(15)28-10-29-24(20)26/h8,10,12-14,16-17,19,21-23,27,31,33-35H,4-7,9H2,1-3H3,(H,30,32)(H2,26,28,29).

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

[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 0.15, 9 rotatable bonds, 7 hydrogen bond donors, and 10 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 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 123700962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).