[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C12H22N3O7P — CID 71482634

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H22N3O7P/c1-2-3-4-5-8-6-15(14-13-8)12-11(17)10(16)9(22-12)7-21-23(18,19)20/h6,9-12,16-17H,2-5,7H2,1H3,(H2,18,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyUTRNJSRAPRTMFG-DDHJBXDOSA-N
MW351.30 g/mol
LogP-0.26
Rot. Bonds8

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71482634) has the molecular formula C12H22N3O7P and a molecular weight of 351.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID71482634
Molecular FormulaC12H22N3O7P
Molecular Weight351.30 g/mol
Exact Mass351.12
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C12H22N3O7P/c1-2-3-4-5-8-6-15(14-13-8)12-11(17)10(16)9(22-12)7-21-23(18,19)20/h6,9-12,16-17H,2-5,7H2,1H3,(H2,18,19,20)/t9-,10-,11-,12-/m1/s1
InChIKeyUTRNJSRAPRTMFG-DDHJBXDOSA-N
XLogP-0.26
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(4-hexyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590142
(2R,3S,4S,5R)-2-(4-decyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44590143
[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357378
[(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
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
CID 175676775
(2R,3R,4S,5R)-2-[4-(3-chloropropyl)triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098765
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]dodecanamide
CID 102368982
N-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]tetradecanamide
CID 102368983
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 71482634) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is CCCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UTRNJSRAPRTMFG-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H22N3O7P/c1-2-3-4-5-8-6-15(14-13-8)12-11(17)10(16)9(22-12)7-21-23(18,19)20/h6,9-12,16-17H,2-5,7H2,1H3,(H2,18,19,20)/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 351.30 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71482634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).