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

C18H26N6O9 — CID 46906411

IUPAC1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione
SMILESNCc1cn(C[C@H]2O[C@@H](OC[C@H]3O[C@@H](Cn4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C18H26N6O9/c19-3-8-4-24(22-21-8)6-10-14(27)16(29)17(33-10)31-7-11-15(28)13(26)9(32-11)5-23-2-1-12(25)20-18(23)30/h1-2,4,9-11,13-17,26-29H,3,5-7,19H2,(H,20,25,30)/t9-,10+,11+,13+,14+,15+,16+,17+/m0/s1
InChIKeyQFWBLYWHEMVKLJ-CFGOVTMJSA-N
MW470.44 g/mol
LogP-4.76
Rot. Bonds8

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

1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione (PubChem CID 46906411) has the molecular formula C18H26N6O9 and a molecular weight of 470.44 g/mol. Its IUPAC name is 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione
PubChem CID46906411
Molecular FormulaC18H26N6O9
Molecular Weight470.44 g/mol
Exact Mass470.18
IUPAC Name1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione
SMILESNCc1cn(C[C@H]2O[C@@H](OC[C@H]3O[C@@H](Cn4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C18H26N6O9/c19-3-8-4-24(22-21-8)6-10-14(27)16(29)17(33-10)31-7-11-15(28)13(26)9(32-11)5-23-2-1-12(25)20-18(23)30/h1-2,4,9-11,13-17,26-29H,3,5-7,19H2,(H,20,25,30)/t9-,10+,11+,13+,14+,15+,16+,17+/m0/s1
InChIKeyQFWBLYWHEMVKLJ-CFGOVTMJSA-N
XLogP-4.76
TPSA220.20 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.44
LogP ≤ 5-4.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione (CID 46906411) is 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione is NCc1cn(C[C@H]2O[C@@H](OC[C@H]3O[C@@H](Cn4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is QFWBLYWHEMVKLJ-CFGOVTMJSA-N. The full InChI is InChI=1S/C18H26N6O9/c19-3-8-4-24(22-21-8)6-10-14(27)16(29)17(33-10)31-7-11-15(28)13(26)9(32-11)5-23-2-1-12(25)20-18(23)30/h1-2,4,9-11,13-17,26-29H,3,5-7,19H2,(H,20,25,30)/t9-,10+,11+,13+,14+,15+,16+,17+/m0/s1.
What are the key properties of 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione?
1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 470.44 g/mol, XLogP of -4.76, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S,5R)-5-[[(2R,3R,4S,5R)-5-[[4-(aminomethyl)triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 46906411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).