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

C33H47N9O4S — CID 129092804

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

(3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 129092804) has the molecular formula C33H47N9O4S and a molecular weight of 665.87 g/mol. Its IUPAC name is (3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
• PubChem CID: 129092804
• Molecular Formula: C33H47N9O4S
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.35
• IUPAC Name: (3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)CC5SC[C@@H](C(=O)O)NC5=O)CC4)cc3C)c12
• InChI: InChI=1S/C33H47N9O4S/c1-3-4-5-9-36-30-29-25(38-33(34)39-30)8-11-42(29)20-24-7-6-23(17-22(24)2)19-41-15-13-40(14-16-41)12-10-35-28(43)18-27-31(44)37-26(21-47-27)32(45)46/h6-8,11,17,26-27H,3-5,9-10,12-16,18-21H2,1-2H3,(H,35,43)(H,37,44)(H,45,46)(H3,34,36,38,39)/t26-,27?/m0/s1
• InChIKey: ZSVIBPUFUAIVLH-QBHOUYDASA-N
• XLogP: 2.28
• TPSA: 170.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
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-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?

The IUPAC name of (3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 129092804) is (3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

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

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

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

The InChIKey is ZSVIBPUFUAIVLH-QBHOUYDASA-N. The full InChI is InChI=1S/C33H47N9O4S/c1-3-4-5-9-36-30-29-25(38-33(34)39-30)8-11-42(29)20-24-7-6-23(17-22(24)2)19-41-15-13-40(14-16-41)12-10-35-28(43)18-27-31(44)37-26(21-47-27)32(45)46/h6-8,11,17,26-27H,3-5,9-10,12-16,18-21H2,1-2H3,(H,35,43)(H,37,44)(H,45,46)(H3,34,36,38,39)/t26-,27?/m0/s1.

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

(3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 665.87 g/mol, XLogP of 2.28, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 129092804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).