(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid

C10H18N3O11P — CID 54728116

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid
SMILESCN(CC(=O)O)/C(N)=N/P(=O)(O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C4H10N3O5P/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-7(2-3(8)9)4(5)6-13(10,11)12/h2,5,7-10H,1H2;2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/t2-,5+;/m0./s1
InChIKeyRUYFAZHZIWIQSH-RXSVEWSESA-N
MW387.24 g/mol
LogP-3.00
Rot. Bonds5

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid (PubChem CID 54728116) has the molecular formula C10H18N3O11P and a molecular weight of 387.24 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid
PubChem CID54728116
Molecular FormulaC10H18N3O11P
Molecular Weight387.24 g/mol
Exact Mass387.07
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid
SMILESCN(CC(=O)O)/C(N)=N/P(=O)(O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C4H10N3O5P/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-7(2-3(8)9)4(5)6-13(10,11)12/h2,5,7-10H,1H2;2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/t2-,5+;/m0./s1
InChIKeyRUYFAZHZIWIQSH-RXSVEWSESA-N
XLogP-3.00
TPSA243.67 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.24
LogP ≤ 5-3.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid (CID 54728116) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid is CN(CC(=O)O)/C(N)=N/P(=O)(O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid?
The InChIKey is RUYFAZHZIWIQSH-RXSVEWSESA-N. The full InChI is InChI=1S/C6H8O6.C4H10N3O5P/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-7(2-3(8)9)4(5)6-13(10,11)12/h2,5,7-10H,1H2;2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/t2-,5+;/m0./s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid has a molecular weight of 387.24 g/mol, XLogP of -3.00, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid is sourced from PubChem (CID 54728116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).