1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C22H26N4O9 — CID 171356001

About 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 171356001) has the molecular formula C22H26N4O9 and a molecular weight of 490.47 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 171356001
• Molecular Formula: C22H26N4O9
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.17
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(N)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H26N4O9/c23-9-13-15(28)18(31)21(34-13)33-12(6-3-10-1-4-11(24)5-2-10)19-16(29)17(30)20(35-19)26-8-7-14(27)25-22(26)32/h1-2,4-5,7-8,12-13,15-21,28-31H,9,23-24H2,(H,25,27,32)/t12-,13+,15+,16-,17+,18+,19+,20+,21+/m0/s1
• InChIKey: JFNFNBAEQNWITA-UHAWNKIKSA-N
• XLogP: -3.42
• TPSA: 215.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 171356001) is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(N)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is JFNFNBAEQNWITA-UHAWNKIKSA-N. The full InChI is InChI=1S/C22H26N4O9/c23-9-13-15(28)18(31)21(34-13)33-12(6-3-10-1-4-11(24)5-2-10)19-16(29)17(30)20(35-19)26-8-7-14(27)25-22(26)32/h1-2,4-5,7-8,12-13,15-21,28-31H,9,23-24H2,(H,25,27,32)/t12-,13+,15+,16-,17+,18+,19+,20+,21+/m0/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 490.47 g/mol, XLogP of -3.42, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 171356001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).