[(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate

C14H25N3O7PS+ — CID 59783299

IUPAC[(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate
SMILESCC(C)OCC1O[C@@H]([n+]2c[nH]c(=O)[nH]c2=S)CC1OP(=O)(O)OC(C)C
InChIInChI=1S/C14H24N3O7PS/c1-8(2)21-6-11-10(24-25(19,20)23-9(3)4)5-12(22-11)17-7-15-13(18)16-14(17)26/h7-12H,5-6H2,1-4H3,(H2,16,18,19,20,26)/p+1/t10?,11?,12-/m1/s1
InChIKeyLZQNWDGNWGAHQB-HTAVTVPLSA-O
MW410.41 g/mol
LogP1.34
Rot. Bonds8

About [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate

[(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate (PubChem CID 59783299) has the molecular formula C14H25N3O7PS+ and a molecular weight of 410.41 g/mol. Its IUPAC name is [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate
PubChem CID59783299
Molecular FormulaC14H25N3O7PS+
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Name[(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate
SMILESCC(C)OCC1O[C@@H]([n+]2c[nH]c(=O)[nH]c2=S)CC1OP(=O)(O)OC(C)C
InChIInChI=1S/C14H24N3O7PS/c1-8(2)21-6-11-10(24-25(19,20)23-9(3)4)5-12(22-11)17-7-15-13(18)16-14(17)26/h7-12H,5-6H2,1-4H3,(H2,16,18,19,20,26)/p+1/t10?,11?,12-/m1/s1
InChIKeyLZQNWDGNWGAHQB-HTAVTVPLSA-O
XLogP1.34
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methyl [(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] hydrogen phosphate
CID 59925342
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[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 14769168
[(2R,3R,5S)-4-hydroxy-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] [(2R,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 59914417
methyl-[(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-oxido-sulfanylidene-λ5-phosphane
CID 58584297
CID 59991582
CID 59991582
CID 90304851
CID 90304851
CID 59925402
CID 59925402
[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 166559447

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate?
The IUPAC name of [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate (CID 59783299) is [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate.
What is the SMILES notation for [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate?
The canonical SMILES for [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate is CC(C)OCC1O[C@@H]([n+]2c[nH]c(=O)[nH]c2=S)CC1OP(=O)(O)OC(C)C.
What is the InChIKey of [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate?
The InChIKey is LZQNWDGNWGAHQB-HTAVTVPLSA-O. The full InChI is InChI=1S/C14H24N3O7PS/c1-8(2)21-6-11-10(24-25(19,20)23-9(3)4)5-12(22-11)17-7-15-13(18)16-14(17)26/h7-12H,5-6H2,1-4H3,(H2,16,18,19,20,26)/p+1/t10?,11?,12-/m1/s1.
What are the key properties of [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate?
[(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate has a molecular weight of 410.41 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 59783299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).