(3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol

C9H15FN2O3S — CID 74222116

IUPAC(3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@H](C)O)S[C@@H]2O1
InChIInChI=1S/C9H15FN2O3S/c1-3(13)7-6(14)4(10)5-8(16-7)15-9(11-2)12-5/h3-8,13-14H,1-2H3,(H,11,12)/t3-,4+,5+,6-,7+,8-/m0/s1
InChIKeySPFWTDOICVQDMX-MZNFZHPNSA-N
MW250.30 g/mol
LogP-0.52
Rot. Bonds1

About (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol

(3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol (PubChem CID 74222116) has the molecular formula C9H15FN2O3S and a molecular weight of 250.30 g/mol. Its IUPAC name is (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol.

Molecular Properties

Compound Name(3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
PubChem CID74222116
Molecular FormulaC9H15FN2O3S
Molecular Weight250.30 g/mol
Exact Mass250.08
IUPAC Name(3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@H](C)O)S[C@@H]2O1
InChIInChI=1S/C9H15FN2O3S/c1-3(13)7-6(14)4(10)5-8(16-7)15-9(11-2)12-5/h3-8,13-14H,1-2H3,(H,11,12)/t3-,4+,5+,6-,7+,8-/m0/s1
InChIKeySPFWTDOICVQDMX-MZNFZHPNSA-N
XLogP-0.52
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The IUPAC name of (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol (CID 74222116) is (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol.
What is the SMILES notation for (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The canonical SMILES for (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol is CNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@H](C)O)S[C@@H]2O1.
What is the InChIKey of (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
The InChIKey is SPFWTDOICVQDMX-MZNFZHPNSA-N. The full InChI is InChI=1S/C9H15FN2O3S/c1-3(13)7-6(14)4(10)5-8(16-7)15-9(11-2)12-5/h3-8,13-14H,1-2H3,(H,11,12)/t3-,4+,5+,6-,7+,8-/m0/s1.
What are the key properties of (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol?
(3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol has a molecular weight of 250.30 g/mol, XLogP of -0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7R,7aR)-7-fluoro-5-[(1S)-1-hydroxyethyl]-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]oxazol-6-ol is sourced from PubChem (CID 74222116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).