hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate

C4H8N2O6P2S — CID 139161063

IUPAChydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate
SMILESO=P([O-])(O)[C@H](Nc1[nH+]ccs1)P(=O)(O)O
InChIInChI=1S/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12)
InChIKeyKCMZCJPKBVPPJD-UHFFFAOYSA-N
MW274.13 g/mol
LogP-1.02
Rot. Bonds4

About hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate

hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate (PubChem CID 139161063) has the molecular formula C4H8N2O6P2S and a molecular weight of 274.13 g/mol. Its IUPAC name is hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate
PubChem CID139161063
Molecular FormulaC4H8N2O6P2S
Molecular Weight274.13 g/mol
Exact Mass273.96
IUPAC Namehydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate
SMILESO=P([O-])(O)[C@H](Nc1[nH+]ccs1)P(=O)(O)O
InChIInChI=1S/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12)
InChIKeyKCMZCJPKBVPPJD-UHFFFAOYSA-N
XLogP-1.02
TPSA144.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate?
The IUPAC name of hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate (CID 139161063) is hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate.
What is the SMILES notation for hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate?
The canonical SMILES for hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate is O=P([O-])(O)[C@H](Nc1[nH+]ccs1)P(=O)(O)O.
What is the InChIKey of hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate?
The InChIKey is KCMZCJPKBVPPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12).
What are the key properties of hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate?
hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate has a molecular weight of 274.13 g/mol, XLogP of -1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(S)-phosphono-(1,3-thiazol-3-ium-2-ylamino)methyl]phosphinate is sourced from PubChem (CID 139161063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).