(3S)-3-amino-1-phosphorosohex-5-yn-2-one

C6H8NO2P — CID 129211157

IUPAC(3S)-3-amino-1-phosphorosohex-5-yn-2-one
SMILESC#CC[C@H](N)C(=O)CP=O
InChIInChI=1S/C6H8NO2P/c1-2-3-5(7)6(8)4-10-9/h1,5H,3-4,7H2/t5-/m0/s1
InChIKeyGNMDMVPQROZGDP-YFKPBYRVSA-N
MW157.11 g/mol
LogP0.20
Rot. Bonds4

About (3S)-3-amino-1-phosphorosohex-5-yn-2-one

(3S)-3-amino-1-phosphorosohex-5-yn-2-one (PubChem CID 129211157) has the molecular formula C6H8NO2P and a molecular weight of 157.11 g/mol. Its IUPAC name is (3S)-3-amino-1-phosphorosohex-5-yn-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-phosphorosohex-5-yn-2-one
PubChem CID129211157
Molecular FormulaC6H8NO2P
Molecular Weight157.11 g/mol
Exact Mass157.03
IUPAC Name(3S)-3-amino-1-phosphorosohex-5-yn-2-one
SMILESC#CC[C@H](N)C(=O)CP=O
InChIInChI=1S/C6H8NO2P/c1-2-3-5(7)6(8)4-10-9/h1,5H,3-4,7H2/t5-/m0/s1
InChIKeyGNMDMVPQROZGDP-YFKPBYRVSA-N
XLogP0.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.11
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-phosphorosohex-5-yn-2-one?
The IUPAC name of (3S)-3-amino-1-phosphorosohex-5-yn-2-one (CID 129211157) is (3S)-3-amino-1-phosphorosohex-5-yn-2-one.
What is the SMILES notation for (3S)-3-amino-1-phosphorosohex-5-yn-2-one?
The canonical SMILES for (3S)-3-amino-1-phosphorosohex-5-yn-2-one is C#CC[C@H](N)C(=O)CP=O.
What is the InChIKey of (3S)-3-amino-1-phosphorosohex-5-yn-2-one?
The InChIKey is GNMDMVPQROZGDP-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H8NO2P/c1-2-3-5(7)6(8)4-10-9/h1,5H,3-4,7H2/t5-/m0/s1.
What are the key properties of (3S)-3-amino-1-phosphorosohex-5-yn-2-one?
(3S)-3-amino-1-phosphorosohex-5-yn-2-one has a molecular weight of 157.11 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-phosphorosohex-5-yn-2-one is sourced from PubChem (CID 129211157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).