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

C27H48N4O8 — CID 10415321

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

1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10415321) has the molecular formula C27H48N4O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10415321
• Molecular Formula: C27H48N4O8
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.35
• IUPAC Name: 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCCCCCCCCCCCNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C27H48N4O8/c1-2-3-4-5-6-7-8-9-10-11-13-29-17-21(39-26-24(35)23(34)20(16-28)38-26)19-15-18(32)25(37-19)31-14-12-22(33)30-27(31)36/h12,14,18-21,23-26,29,32,34-35H,2-11,13,15-17,28H2,1H3,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
• InChIKey: IIIFQIZJQZULBZ-CGJGWCQRSA-N
• XLogP: 0.49
• TPSA: 181.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
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 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 10415321) is 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is CCCCCCCCCCCCNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.

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

The InChIKey is IIIFQIZJQZULBZ-CGJGWCQRSA-N. The full InChI is InChI=1S/C27H48N4O8/c1-2-3-4-5-6-7-8-9-10-11-13-29-17-21(39-26-24(35)23(34)20(16-28)38-26)19-15-18(32)25(37-19)31-14-12-22(33)30-27(31)36/h12,14,18-21,23-26,29,32,34-35H,2-11,13,15-17,28H2,1H3,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1.

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

1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 556.70 g/mol, XLogP of 0.49, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10415321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).