(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid

C24H27N7O6 — CID 139267760

About (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid

(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid (PubChem CID 139267760) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid.

Molecular Properties

• Compound Name: (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid
• PubChem CID: 139267760
• Molecular Formula: C24H27N7O6
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.20
• IUPAC Name: (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid
• SMILES: NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
• InChIKey: QRKSTGPKAQGBDD-GGPTZFPQSA-N
• XLogP: -0.62
• TPSA: 225.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid?

The IUPAC name of (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid (CID 139267760) is (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid.

What is the SMILES notation for (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid?

The canonical SMILES for (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid is NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid?

The InChIKey is QRKSTGPKAQGBDD-GGPTZFPQSA-N. The full InChI is InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1.

What are the key properties of (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid?

(2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid has a molecular weight of 509.52 g/mol, XLogP of -0.62, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-7-(3-carbamoylphenyl)hept-6-ynoic acid is sourced from PubChem (CID 139267760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).