2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid

C11H14N2O8 — CID 57091267

IUPAC2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O8/c14-3-5-7(17)8(18)10(21-5)13-2-4(1-6(15)16)9(19)12-11(13)20/h2,5,7-8,10,14,17-18H,1,3H2,(H,15,16)(H,12,19,20)/t5-,7?,8?,10-/m0/s1
InChIKeyFAWQJBLSWXIJLA-VAGKFTRXSA-N
MW302.24 g/mol
LogP-3.22
Rot. Bonds4

About 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid

2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid (PubChem CID 57091267) has the molecular formula C11H14N2O8 and a molecular weight of 302.24 g/mol. Its IUPAC name is 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
PubChem CID57091267
Molecular FormulaC11H14N2O8
Molecular Weight302.24 g/mol
Exact Mass302.08
IUPAC Name2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O8/c14-3-5-7(17)8(18)10(21-5)13-2-4(1-6(15)16)9(19)12-11(13)20/h2,5,7-8,10,14,17-18H,1,3H2,(H,15,16)(H,12,19,20)/t5-,7?,8?,10-/m0/s1
InChIKeyFAWQJBLSWXIJLA-VAGKFTRXSA-N
XLogP-3.22
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylarsanyl]acetic acid
CID 173031838
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
CID 59207871
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 57260320
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetic acid
CID 123211349
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
5-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7272022
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylpyrimidine-2,4-dione
CID 57263964

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid (CID 57091267) is 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid is O=C(O)Cc1cn([C@H]2O[C@@H](CO)C(O)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid?
The InChIKey is FAWQJBLSWXIJLA-VAGKFTRXSA-N. The full InChI is InChI=1S/C11H14N2O8/c14-3-5-7(17)8(18)10(21-5)13-2-4(1-6(15)16)9(19)12-11(13)20/h2,5,7-8,10,14,17-18H,1,3H2,(H,15,16)(H,12,19,20)/t5-,7?,8?,10-/m0/s1.
What are the key properties of 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid?
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid has a molecular weight of 302.24 g/mol, XLogP of -3.22, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 57091267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).