1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C26H43N7O9 — CID 155521890

About 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 155521890) has the molecular formula C26H43N7O9 and a molecular weight of 597.67 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 155521890
• Molecular Formula: C26H43N7O9
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.31
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: NCCCCCCCCCc1cn(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C26H43N7O9/c27-10-7-5-3-1-2-4-6-8-15-13-32(31-30-15)14-17(41-25-22(38)19(35)16(12-28)40-25)23-20(36)21(37)24(42-23)33-11-9-18(34)29-26(33)39/h9,11,13,16-17,19-25,35-38H,1-8,10,12,14,27-28H2,(H,29,34,39)/t16-,17+,19-,20+,21-,22-,23-,24-,25+/m1/s1
• InChIKey: NMWAVXDZIOZWDJ-IGQJUHTFSA-N
• XLogP: -2.53
• TPSA: 246.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 155521890) is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is NCCCCCCCCCc1cn(C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)nn1.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is NMWAVXDZIOZWDJ-IGQJUHTFSA-N. The full InChI is InChI=1S/C26H43N7O9/c27-10-7-5-3-1-2-4-6-8-15-13-32(31-30-15)14-17(41-25-22(38)19(35)16(12-28)40-25)23-20(36)21(37)24(42-23)33-11-9-18(34)29-26(33)39/h9,11,13,16-17,19-25,35-38H,1-8,10,12,14,27-28H2,(H,29,34,39)/t16-,17+,19-,20+,21-,22-,23-,24-,25+/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 597.67 g/mol, XLogP of -2.53, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155521890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).