[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate

C7H10O7P- — CID 164835779

IUPAC[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESC#C[C@]1(CO)OC(OP(=O)([O-])O)C[C@@H]1O
InChIInChI=1S/C7H11O7P/c1-2-7(4-8)5(9)3-6(13-7)14-15(10,11)12/h1,5-6,8-9H,3-4H2,(H2,10,11,12)/p-1/t5-,6?,7+/m0/s1
InChIKeyXSAZWVLXPXTCKK-REJBHVJUSA-M
MW237.12 g/mol
LogP-2.06
Rot. Bonds3

About [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate

[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (PubChem CID 164835779) has the molecular formula C7H10O7P- and a molecular weight of 237.12 g/mol. Its IUPAC name is [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
PubChem CID164835779
Molecular FormulaC7H10O7P-
Molecular Weight237.12 g/mol
Exact Mass237.02
IUPAC Name[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
SMILESC#C[C@]1(CO)OC(OP(=O)([O-])O)C[C@@H]1O
InChIInChI=1S/C7H11O7P/c1-2-7(4-8)5(9)3-6(13-7)14-15(10,11)12/h1,5-6,8-9H,3-4H2,(H2,10,11,12)/p-1/t5-,6?,7+/m0/s1
InChIKeyXSAZWVLXPXTCKK-REJBHVJUSA-M
XLogP-2.06
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium [(2R,3S)-2-ethynyl-3,5-dihydroxyoxolan-2-yl]methyl phosphate
CID 154720211
5-bromo-1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 176809437
1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 25203839
(2R,3S,5R)-5-(4-amino-2H-pyrimidin-1-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 170163856
9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135439474
[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate
CID 158004987
tetrasodium;[2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 53394554
tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 57347477
7-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137159485
nonasodium;[2,3,4-tris[[hydroxy(oxido)phosphoryl]oxy]-5,6-diphosphonatooxycyclohexyl] phosphate
CID 23609

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The IUPAC name of [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate (CID 164835779) is [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The canonical SMILES for [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is C#C[C@]1(CO)OC(OP(=O)([O-])O)C[C@@H]1O.
What is the InChIKey of [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
The InChIKey is XSAZWVLXPXTCKK-REJBHVJUSA-M. The full InChI is InChI=1S/C7H11O7P/c1-2-7(4-8)5(9)3-6(13-7)14-15(10,11)12/h1,5-6,8-9H,3-4H2,(H2,10,11,12)/p-1/t5-,6?,7+/m0/s1.
What are the key properties of [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate?
[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate has a molecular weight of 237.12 g/mol, XLogP of -2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate is sourced from PubChem (CID 164835779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).