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

C19H28N6O10 — CID 72701156

IUPAC1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@H](O[C@@H](c2cn(CCCO)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/C19H28N6O10/c20-6-9-11(28)14(31)18(33-9)35-15(8-7-24(23-22-8)3-1-5-26)16-12(29)13(30)17(34-16)25-4-2-10(27)21-19(25)32/h2,4,7,9,11-18,26,28-31H,1,3,5-6,20H2,(H,21,27,32)/t9-,11-,12+,13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyZPNNYKYKUSGUJK-SFPFLYAHSA-N
MW500.47 g/mol
LogP-4.71
Rot. Bonds9

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

1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 72701156) has the molecular formula C19H28N6O10 and a molecular weight of 500.47 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID72701156
Molecular FormulaC19H28N6O10
Molecular Weight500.47 g/mol
Exact Mass500.19
IUPAC Name1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESNC[C@H]1O[C@@H](O[C@@H](c2cn(CCCO)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/C19H28N6O10/c20-6-9-11(28)14(31)18(33-9)35-15(8-7-24(23-22-8)3-1-5-26)16-12(29)13(30)17(34-16)25-4-2-10(27)21-19(25)32/h2,4,7,9,11-18,26,28-31H,1,3,5-6,20H2,(H,21,27,32)/t9-,11-,12+,13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyZPNNYKYKUSGUJK-SFPFLYAHSA-N
XLogP-4.71
TPSA240.43 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 5-4.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-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-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 72701156) is 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is NC[C@H]1O[C@@H](O[C@@H](c2cn(CCCO)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-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZPNNYKYKUSGUJK-SFPFLYAHSA-N. The full InChI is InChI=1S/C19H28N6O10/c20-6-9-11(28)14(31)18(33-9)35-15(8-7-24(23-22-8)3-1-5-26)16-12(29)13(30)17(34-16)25-4-2-10(27)21-19(25)32/h2,4,7,9,11-18,26,28-31H,1,3,5-6,20H2,(H,21,27,32)/t9-,11-,12+,13-,14-,15+,16+,17-,18+/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 500.47 g/mol, XLogP of -4.71, 9 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-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(3-hydroxypropyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 72701156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).