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

C22H34N6O10 — CID 155534756

IUPAC1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCO)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H34N6O10/c23-8-12-15(31)18(34)21(36-12)37-13(10-27-9-11(25-26-27)4-2-1-3-7-29)19-16(32)17(33)20(38-19)28-6-5-14(30)24-22(28)35/h5-6,9,12-13,15-21,29,31-34H,1-4,7-8,10,23H2,(H,24,30,35)/t12-,13+,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyXSNYCLMECAHSGZ-KNBHMFLWSA-N
MW542.55 g/mol
LogP-4.06
Rot. Bonds12

About 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(5-hydroxypentyl)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-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 155534756) has the molecular formula C22H34N6O10 and a molecular weight of 542.55 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-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID155534756
Molecular FormulaC22H34N6O10
Molecular Weight542.55 g/mol
Exact Mass542.23
IUPAC Name1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCO)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H34N6O10/c23-8-12-15(31)18(34)21(36-12)37-13(10-27-9-11(25-26-27)4-2-1-3-7-29)19-16(32)17(33)20(38-19)28-6-5-14(30)24-22(28)35/h5-6,9,12-13,15-21,29,31-34H,1-4,7-8,10,23H2,(H,24,30,35)/t12-,13+,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyXSNYCLMECAHSGZ-KNBHMFLWSA-N
XLogP-4.06
TPSA240.43 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 5-4.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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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-(5-hydroxypentyl)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-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 155534756) is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(5-hydroxypentyl)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-(5-hydroxypentyl)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-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCO)nn2)[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-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XSNYCLMECAHSGZ-KNBHMFLWSA-N. The full InChI is InChI=1S/C22H34N6O10/c23-8-12-15(31)18(34)21(36-12)37-13(10-27-9-11(25-26-27)4-2-1-3-7-29)19-16(32)17(33)20(38-19)28-6-5-14(30)24-22(28)35/h5-6,9,12-13,15-21,29,31-34H,1-4,7-8,10,23H2,(H,24,30,35)/t12-,13+,15-,16+,17-,18-,19-,20-,21+/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-(5-hydroxypentyl)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-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 542.55 g/mol, XLogP of -4.06, 12 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-(5-hydroxypentyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155534756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).