[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate

C10H15N3O7 — CID 122594248

IUPAC[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(CO)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C10H15N3O7/c1-13(10(11)12)2-5(15)19-4(3-14)8-6(16)7(17)9(18)20-8/h4,8,14,16-17H,2-3H2,1H3,(H3,11,12)/t4?,8-/m1/s1
InChIKeyXEGUPDPAYHRGJH-YJEMDFIKSA-N
MW289.24 g/mol
LogP-2.03
Rot. Bonds5

About [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate

[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 122594248) has the molecular formula C10H15N3O7 and a molecular weight of 289.24 g/mol. Its IUPAC name is [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID122594248
Molecular FormulaC10H15N3O7
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC Name[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OC(CO)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C10H15N3O7/c1-13(10(11)12)2-5(15)19-4(3-14)8-6(16)7(17)9(18)20-8/h4,8,14,16-17H,2-3H2,1H3,(H3,11,12)/t4?,8-/m1/s1
InChIKeyXEGUPDPAYHRGJH-YJEMDFIKSA-N
XLogP-2.03
TPSA166.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[carbamimidoyl(methyl)amino]acetic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54702836
2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate
CID 68932761
2-[carbamimidoyl(methyl)amino]acetic acid;[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 76215476
Creatine Ethyl Ester Ascorbate
CID 131738797
bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one);bis(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
CID 158123863
2-amino-3-methyl-4H-imidazol-5-one;(2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54688804
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic acid
CID 54728116
2-[carbamimidoyl(methyl)amino]acetic acid;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54741645
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;ethyl 2-[carbamimidoyl(methyl)amino]acetate
CID 54741796

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate (CID 122594248) is [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OC(CO)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is XEGUPDPAYHRGJH-YJEMDFIKSA-N. The full InChI is InChI=1S/C10H15N3O7/c1-13(10(11)12)2-5(15)19-4(3-14)8-6(16)7(17)9(18)20-8/h4,8,14,16-17H,2-3H2,1H3,(H3,11,12)/t4?,8-/m1/s1.
What are the key properties of [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate?
[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 289.24 g/mol, XLogP of -2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 122594248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).