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

C27H44N6O14 — CID 155513667

IUPAC1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCOCCOCCOCCOCCO)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/C27H44N6O14/c28-13-17-20(36)23(39)26(45-17)46-18(24-21(37)22(38)25(47-24)33-3-1-19(35)29-27(33)40)15-32-14-16(30-31-32)2-5-41-7-9-43-11-12-44-10-8-42-6-4-34/h1,3,14,17-18,20-26,34,36-39H,2,4-13,15,28H2,(H,29,35,40)/t17-,18+,20-,21+,22-,23-,24-,25-,26+/m1/s1
InChIKeyZBWJGABMWXTCMT-VFZFMDEVSA-N
MW676.68 g/mol
LogP-5.16
Rot. Bonds21

About 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 155513667) has the molecular formula C27H44N6O14 and a molecular weight of 676.68 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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID155513667
Molecular FormulaC27H44N6O14
Molecular Weight676.68 g/mol
Exact Mass676.29
IUPAC Name1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCOCCOCCOCCOCCO)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/C27H44N6O14/c28-13-17-20(36)23(39)26(45-17)46-18(24-21(37)22(38)25(47-24)33-3-1-19(35)29-27(33)40)15-32-14-16(30-31-32)2-5-41-7-9-43-11-12-44-10-8-42-6-4-34/h1,3,14,17-18,20-26,34,36-39H,2,4-13,15,28H2,(H,29,35,40)/t17-,18+,20-,21+,22-,23-,24-,25-,26+/m1/s1
InChIKeyZBWJGABMWXTCMT-VFZFMDEVSA-N
XLogP-5.16
TPSA277.35 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 5-5.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 155513667) is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCOCCOCCOCCOCCO)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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZBWJGABMWXTCMT-VFZFMDEVSA-N. The full InChI is InChI=1S/C27H44N6O14/c28-13-17-20(36)23(39)26(45-17)46-18(24-21(37)22(38)25(47-24)33-3-1-19(35)29-27(33)40)15-32-14-16(30-31-32)2-5-41-7-9-43-11-12-44-10-8-42-6-4-34/h1,3,14,17-18,20-26,34,36-39H,2,4-13,15,28H2,(H,29,35,40)/t17-,18+,20-,21+,22-,23-,24-,25-,26+/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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 676.68 g/mol, XLogP of -5.16, 21 rotatable bonds, 7 hydrogen bond donors, and 19 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-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155513667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).