S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate

C19H28FN3O7S — CID 58492734

IUPACS-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate
SMILESC[C@H]1O[C@@H](n2cc(F)c(CC(=O)SCCCCCCCC(=O)NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H28FN3O7S/c1-11-16(26)17(27)18(30-11)23-10-12(20)13(21-19(23)28)9-15(25)31-8-6-4-2-3-5-7-14(24)22-29/h10-11,16-18,26-27,29H,2-9H2,1H3,(H,22,24)/t11-,16-,17-,18-/m1/s1
InChIKeyKYBGMNRFMDTEJO-INXYXQHBSA-N
MW461.51 g/mol
LogP0.67
Rot. Bonds11

About S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate

S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate (PubChem CID 58492734) has the molecular formula C19H28FN3O7S and a molecular weight of 461.51 g/mol. Its IUPAC name is S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate.

Molecular Properties

Compound NameS-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate
PubChem CID58492734
Molecular FormulaC19H28FN3O7S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC NameS-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate
SMILESC[C@H]1O[C@@H](n2cc(F)c(CC(=O)SCCCCCCCC(=O)NO)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H28FN3O7S/c1-11-16(26)17(27)18(30-11)23-10-12(20)13(21-19(23)28)9-15(25)31-8-6-4-2-3-5-7-14(24)22-29/h10-11,16-18,26-27,29H,2-9H2,1H3,(H,22,24)/t11-,16-,17-,18-/m1/s1
InChIKeyKYBGMNRFMDTEJO-INXYXQHBSA-N
XLogP0.67
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]acetyl]oxyacetic acid
CID 58492799
1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485
S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate
CID 88880731
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
methyl 2-[5-fluoro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
CID 58275080
N-[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]acetamide;ethane;propane
CID 144702976
methyl N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 163729768
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-2-methylbutanamide
CID 57296527
[1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]-pentylcarbamic acid
CID 57381858
N-[1-[(2R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]pyridine-3-carboxamide
CID 57172039
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]-3-methylbenzamide
CID 54177062
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573

Frequently Asked Questions

What is the IUPAC name of S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate?
The IUPAC name of S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate (CID 58492734) is S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate.
What is the SMILES notation for S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate?
The canonical SMILES for S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate is C[C@H]1O[C@@H](n2cc(F)c(CC(=O)SCCCCCCCC(=O)NO)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate?
The InChIKey is KYBGMNRFMDTEJO-INXYXQHBSA-N. The full InChI is InChI=1S/C19H28FN3O7S/c1-11-16(26)17(27)18(30-11)23-10-12(20)13(21-19(23)28)9-15(25)31-8-6-4-2-3-5-7-14(24)22-29/h10-11,16-18,26-27,29H,2-9H2,1H3,(H,22,24)/t11-,16-,17-,18-/m1/s1.
What are the key properties of S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate?
S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate has a molecular weight of 461.51 g/mol, XLogP of 0.67, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[8-(hydroxyamino)-8-oxooctyl] 2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]ethanethioate is sourced from PubChem (CID 58492734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).