[(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium

C23H35N6O9+ — CID 102220361

IUPAC[(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium
SMILES[NH3+]C[C@H]1O[C@@H](OC(c2cn(C3CCCCCC3)nn2)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H34N6O9/c24-9-13-15(31)18(34)22(36-13)38-19(12-10-29(27-26-12)11-5-3-1-2-4-6-11)20-16(32)17(33)21(37-20)28-8-7-14(30)25-23(28)35/h7-8,10-11,13,15-22,31-34H,1-6,9,24H2,(H,25,30,35)/p+1/t13-,15-,16+,17-,18-,19?,20?,21-,22+/m1/s1
InChIKeyXAJCRUSKLJGPND-YNMLYGPESA-O
MW539.57 g/mol
LogP-2.91
Rot. Bonds7

About [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium

[(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium (PubChem CID 102220361) has the molecular formula C23H35N6O9+ and a molecular weight of 539.57 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium
PubChem CID102220361
Molecular FormulaC23H35N6O9+
Molecular Weight539.57 g/mol
Exact Mass539.25
IUPAC Name[(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium
SMILES[NH3+]C[C@H]1O[C@@H](OC(c2cn(C3CCCCCC3)nn2)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H34N6O9/c24-9-13-15(31)18(34)22(36-13)38-19(12-10-29(27-26-12)11-5-3-1-2-4-6-11)20-16(32)17(33)21(37-20)28-8-7-14(30)25-23(28)35/h7-8,10-11,13,15-22,31-34H,1-6,9,24H2,(H,25,30,35)/p+1/t13-,15-,16+,17-,18-,19?,20?,21-,22+/m1/s1
InChIKeyXAJCRUSKLJGPND-YNMLYGPESA-O
XLogP-2.91
TPSA221.82 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 5-2.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium with MolForge

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Related Compounds

1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-(5-hydroxypentyl)triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 72701157
1-[(2R,3R,4S,5S)-5-[fluoro-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20669382
1-[(2R,3R,4S,5S)-5-[(S)-fluoro-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54314744
(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoic acid
CID 146018062
1-[(2R,3R,4S,5S)-5-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[1-[[4-[(4-benzoylphenoxy)methyl]phenyl]methyl]triazol-4-yl]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 72701550
1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-(9-aminononyl)triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 155521890
1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-(4-aminophenyl)prop-2-ynyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 171356001
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium?
The IUPAC name of [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium (CID 102220361) is [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium.
What is the SMILES notation for [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium?
The canonical SMILES for [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium is [NH3+]C[C@H]1O[C@@H](OC(c2cn(C3CCCCCC3)nn2)C2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium?
The InChIKey is XAJCRUSKLJGPND-YNMLYGPESA-O. The full InChI is InChI=1S/C23H34N6O9/c24-9-13-15(31)18(34)22(36-13)38-19(12-10-29(27-26-12)11-5-3-1-2-4-6-11)20-16(32)17(33)21(37-20)28-8-7-14(30)25-23(28)35/h7-8,10-11,13,15-22,31-34H,1-6,9,24H2,(H,25,30,35)/p+1/t13-,15-,16+,17-,18-,19?,20?,21-,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium?
[(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium has a molecular weight of 539.57 g/mol, XLogP of -2.91, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-[(1-cycloheptyltriazol-4-yl)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methylazanium is sourced from PubChem (CID 102220361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).