2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one

C11H13N3O2S — CID 98152529

IUPAC2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(S[C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)[nH]1
InChIInChI=1S/C11H13N3O2S/c15-8-3-4-12-11(13-8)17-10-7-2-1-6(5-7)9(10)14-16/h3-4,6-7,10,16H,1-2,5H2,(H,12,13,15)/b14-9-/t6-,7-,10+/m0/s1
InChIKeyNRCNEDGJAOISFU-YDWNFNDKSA-N
MW251.31 g/mol
LogP1.49
Rot. Bonds2

About 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one

2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 98152529) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID98152529
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(S[C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)[nH]1
InChIInChI=1S/C11H13N3O2S/c15-8-3-4-12-11(13-8)17-10-7-2-1-6(5-7)9(10)14-16/h3-4,6-7,10,16H,1-2,5H2,(H,12,13,15)/b14-9-/t6-,7-,10+/m0/s1
InChIKeyNRCNEDGJAOISFU-YDWNFNDKSA-N
XLogP1.49
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one (CID 98152529) is 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(S[C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)[nH]1.
What is the InChIKey of 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is NRCNEDGJAOISFU-YDWNFNDKSA-N. The full InChI is InChI=1S/C11H13N3O2S/c15-8-3-4-12-11(13-8)17-10-7-2-1-6(5-7)9(10)14-16/h3-4,6-7,10,16H,1-2,5H2,(H,12,13,15)/b14-9-/t6-,7-,10+/m0/s1.
What are the key properties of 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 251.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,3Z,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 98152529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).