[(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate

C14H27N3O16P2 — CID 71530448

IUPAC[(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cc(CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)CO)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27N3O16P2/c18-2-7(19)10(20)11(21)8(4-31-34(24,25)26)30-3-6-1-17(16-15-6)14-13(23)12(22)9(33-14)5-32-35(27,28)29/h1,7-14,18-23H,2-5H2,(H2,24,25,26)(H2,27,28,29)/t7-,8+,9+,10+,11+,12+,13+,14+/m0/s1
InChIKeyLTBZPBAOIHELGX-DMSCZLKBSA-N
MW555.32 g/mol
LogP-4.92
Rot. Bonds14

About [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate

[(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate (PubChem CID 71530448) has the molecular formula C14H27N3O16P2 and a molecular weight of 555.32 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate
PubChem CID71530448
Molecular FormulaC14H27N3O16P2
Molecular Weight555.32 g/mol
Exact Mass555.09
IUPAC Name[(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](n2cc(CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)CO)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27N3O16P2/c18-2-7(19)10(20)11(21)8(4-31-34(24,25)26)30-3-6-1-17(16-15-6)14-13(23)12(22)9(33-14)5-32-35(27,28)29/h1,7-14,18-23H,2-5H2,(H2,24,25,26)(H2,27,28,29)/t7-,8+,9+,10+,11+,12+,13+,14+/m0/s1
InChIKeyLTBZPBAOIHELGX-DMSCZLKBSA-N
XLogP-4.92
TPSA304.07 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.32
LogP ≤ 5-4.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 71482634
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
CID 166720826
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
[(2R,3S,4R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 173112645
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
[(2S,5S)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57291035
[(2R,3S,4R,5R)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3081517

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate (CID 71530448) is [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](n2cc(CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)CO)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate?
The InChIKey is LTBZPBAOIHELGX-DMSCZLKBSA-N. The full InChI is InChI=1S/C14H27N3O16P2/c18-2-7(19)10(20)11(21)8(4-31-34(24,25)26)30-3-6-1-17(16-15-6)14-13(23)12(22)9(33-14)5-32-35(27,28)29/h1,7-14,18-23H,2-5H2,(H2,24,25,26)(H2,27,28,29)/t7-,8+,9+,10+,11+,12+,13+,14+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate?
[(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate has a molecular weight of 555.32 g/mol, XLogP of -4.92, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]triazol-4-yl]methoxy]-3,4,5,6-tetrahydroxyhexyl] dihydrogen phosphate is sourced from PubChem (CID 71530448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).