(3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid

C35H48N8O5S — CID 159191609

About (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid

(3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 159191609) has the molecular formula C35H48N8O5S and a molecular weight of 692.89 g/mol. Its IUPAC name is (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid
• PubChem CID: 159191609
• Molecular Formula: C35H48N8O5S
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.35
• IUPAC Name: (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCCC(=O)CC5SC[C@@H](C(=O)O)NC5=O)CC4)cc3C)c12
• InChI: InChI=1S/C35H48N8O5S/c1-3-4-5-12-37-32-31-27(39-35(36)40-32)11-13-43(31)21-25-10-9-24(18-23(25)2)20-41-14-16-42(17-15-41)30(45)8-6-7-26(44)19-29-33(46)38-28(22-49-29)34(47)48/h9-11,13,18,28-29H,3-8,12,14-17,19-22H2,1-2H3,(H,38,46)(H,47,48)(H3,36,37,39,40)/t28-,29?/m0/s1
• InChIKey: KODUOYAXMKSPMZ-XLTVJXRZSA-N
• XLogP: 3.43
• TPSA: 175.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid?

The IUPAC name of (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid (CID 159191609) is (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid.

What is the SMILES notation for (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid?

The canonical SMILES for (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCCC(=O)CC5SC[C@@H](C(=O)O)NC5=O)CC4)cc3C)c12.

What is the InChIKey of (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid?

The InChIKey is KODUOYAXMKSPMZ-XLTVJXRZSA-N. The full InChI is InChI=1S/C35H48N8O5S/c1-3-4-5-12-37-32-31-27(39-35(36)40-32)11-13-43(31)21-25-10-9-24(18-23(25)2)20-41-14-16-42(17-15-41)30(45)8-6-7-26(44)19-29-33(46)38-28(22-49-29)34(47)48/h9-11,13,18,28-29H,3-8,12,14-17,19-22H2,1-2H3,(H,38,46)(H,47,48)(H3,36,37,39,40)/t28-,29?/m0/s1.

What are the key properties of (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid?

(3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 692.89 g/mol, XLogP of 3.43, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[6-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-2,6-dioxohexyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 159191609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).