[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid

C3H13NO9P2S — CID 59034102

IUPAC[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid
SMILESNC(CCS(O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H13NO9P2S/c4-3(14(5,6)7,15(8,9)10)1-2-16(11,12)13/h11-13H,1-2,4H2,(H2,5,6,7)(H2,8,9,10)
InChIKeyYXBQIZPSNWHGCN-UHFFFAOYSA-N
MW301.15 g/mol
LogP-0.43
Rot. Bonds5

About [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid

[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid (PubChem CID 59034102) has the molecular formula C3H13NO9P2S and a molecular weight of 301.15 g/mol. Its IUPAC name is [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid
PubChem CID59034102
Molecular FormulaC3H13NO9P2S
Molecular Weight301.15 g/mol
Exact Mass300.98
IUPAC Name[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid
SMILESNC(CCS(O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H13NO9P2S/c4-3(14(5,6)7,15(8,9)10)1-2-16(11,12)13/h11-13H,1-2,4H2,(H2,5,6,7)(H2,8,9,10)
InChIKeyYXBQIZPSNWHGCN-UHFFFAOYSA-N
XLogP-0.43
TPSA201.77 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3,3-diphosphonopropane-1-sulfonic acid
CID 18756970
2,5-diaminopentan-2-ylphosphonic acid
CID 86124340
[amino(diphosphono)methyl]phosphonic acid
CID 14009244
2-aminoethanesulfonic acid;phosphoric acid
CID 174528492
(2-amino-1-chloropropan-2-yl)phosphonic acid
CID 87518546
(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate
CID 88619977
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
(1-amino-1-phosphono-2-piperidin-1-ylethyl)phosphonic acid
CID 57081293
5-hydroxy-5,5-diphosphonopentane-1-sulfonic acid
CID 19091195
aminomethylphosphonic acid;methanesulfonic acid
CID 173452453
ethane;2-(trihydroxy-λ4-sulfanyl)ethanamine
CID 142218623
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid?
The IUPAC name of [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid (CID 59034102) is [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid.
What is the SMILES notation for [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid?
The canonical SMILES for [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid is NC(CCS(O)(O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid?
The InChIKey is YXBQIZPSNWHGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H13NO9P2S/c4-3(14(5,6)7,15(8,9)10)1-2-16(11,12)13/h11-13H,1-2,4H2,(H2,5,6,7)(H2,8,9,10).
What are the key properties of [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid?
[1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid has a molecular weight of 301.15 g/mol, XLogP of -0.43, 5 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-phosphono-3-(trihydroxy-λ4-sulfanyl)propyl]phosphonic acid is sourced from PubChem (CID 59034102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).