(2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid

C21H35N11O5 — CID 58918710

About (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid

(2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid (PubChem CID 58918710) has the molecular formula C21H35N11O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid
• PubChem CID: 58918710
• Molecular Formula: C21H35N11O5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.28
• IUPAC Name: (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid
• SMILES: CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2c(NCCCCN=[N+]=[N-])nc3c(N)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C21H35N11O5/c1-2-8-31(9-5-12(22)20(35)36)10-13-15(33)16(34)19(37-13)32-18-14(17(23)26-11-27-18)29-21(32)25-6-3-4-7-28-30-24/h11-13,15-16,19,33-34H,2-10,22H2,1H3,(H,25,29)(H,35,36)(H2,23,26,27)/t12-,13+,15?,16-,19+/m0/s1
• InChIKey: IUYUFPCCIZCCIN-OOIRONNSSA-N
• XLogP: 0.04
• TPSA: 246.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid (CID 58918710) is (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid is CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2c(NCCCCN=[N+]=[N-])nc3c(N)ncnc32)[C@@H](O)C1O.

What is the InChIKey of (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid?

The InChIKey is IUYUFPCCIZCCIN-OOIRONNSSA-N. The full InChI is InChI=1S/C21H35N11O5/c1-2-8-31(9-5-12(22)20(35)36)10-13-15(33)16(34)19(37-13)32-18-14(17(23)26-11-27-18)29-21(32)25-6-3-4-7-28-30-24/h11-13,15-16,19,33-34H,2-10,22H2,1H3,(H,25,29)(H,35,36)(H2,23,26,27)/t12-,13+,15?,16-,19+/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid?

(2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid has a molecular weight of 521.58 g/mol, XLogP of 0.04, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2R,4S,5R)-5-[6-amino-8-(4-azidobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-propylamino]butanoic acid is sourced from PubChem (CID 58918710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).