S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate

C18H27FN4O5S — CID 88880731

IUPACS-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate
SMILESC[C@@H]1CC[C@H](n2cc(F)c(NC(=O)SCCCCCCCC(=O)NO)nc2=O)O1
InChIInChI=1S/C18H27FN4O5S/c1-12-8-9-15(28-12)23-11-13(19)16(20-17(23)25)21-18(26)29-10-6-4-2-3-5-7-14(24)22-27/h11-12,15,27H,2-10H2,1H3,(H,22,24)(H,20,21,25,26)/t12-,15-/m1/s1
InChIKeyNCNBVSQHDGKKHH-IUODEOHRSA-N
MW430.50 g/mol
LogP3.19
Rot. Bonds10

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

S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate (PubChem CID 88880731) has the molecular formula C18H27FN4O5S and a molecular weight of 430.50 g/mol. Its IUPAC name is S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate.

Molecular Properties

Compound NameS-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate
PubChem CID88880731
Molecular FormulaC18H27FN4O5S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC NameS-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate
SMILESC[C@@H]1CC[C@H](n2cc(F)c(NC(=O)SCCCCCCCC(=O)NO)nc2=O)O1
InChIInChI=1S/C18H27FN4O5S/c1-12-8-9-15(28-12)23-11-13(19)16(20-17(23)25)21-18(26)29-10-6-4-2-3-5-7-14(24)22-27/h11-12,15,27H,2-10H2,1H3,(H,22,24)(H,20,21,25,26)/t12-,15-/m1/s1
InChIKeyNCNBVSQHDGKKHH-IUODEOHRSA-N
XLogP3.19
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate?
The IUPAC name of S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate (CID 88880731) is S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate.
What is the SMILES notation for S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate?
The canonical SMILES for S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate is C[C@@H]1CC[C@H](n2cc(F)c(NC(=O)SCCCCCCCC(=O)NO)nc2=O)O1.
What is the InChIKey of S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate?
The InChIKey is NCNBVSQHDGKKHH-IUODEOHRSA-N. The full InChI is InChI=1S/C18H27FN4O5S/c1-12-8-9-15(28-12)23-11-13(19)16(20-17(23)25)21-18(26)29-10-6-4-2-3-5-7-14(24)22-27/h11-12,15,27H,2-10H2,1H3,(H,22,24)(H,20,21,25,26)/t12-,15-/m1/s1.
What are the key properties of S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate?
S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate has a molecular weight of 430.50 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[8-(hydroxyamino)-8-oxooctyl] N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamothioate is sourced from PubChem (CID 88880731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).