2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid

C11H15N3O7 — CID 54257996

IUPAC2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
SMILESCc1cn([C@H]2C[C@](N)(O)[C@@H](C(O)C(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O7/c1-4-3-14(10(19)13-8(4)16)5-2-11(12,20)7(21-5)6(15)9(17)18/h3,5-7,15,20H,2,12H2,1H3,(H,17,18)(H,13,16,19)/t5-,6?,7-,11+/m1/s1
InChIKeyRBKPTUXDFLBMLC-BSFUFNOASA-N
MW301.26 g/mol
LogP-2.77
Rot. Bonds3

About 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid

2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid (PubChem CID 54257996) has the molecular formula C11H15N3O7 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
PubChem CID54257996
Molecular FormulaC11H15N3O7
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
SMILESCc1cn([C@H]2C[C@](N)(O)[C@@H](C(O)C(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O7/c1-4-3-14(10(19)13-8(4)16)5-2-11(12,20)7(21-5)6(15)9(17)18/h3,5-7,15,20H,2,12H2,1H3,(H,17,18)(H,13,16,19)/t5-,6?,7-,11+/m1/s1
InChIKeyRBKPTUXDFLBMLC-BSFUFNOASA-N
XLogP-2.77
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4R,5S)-4-fluoro-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54036663
2-[(2S,5R)-4-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54094073
ethyl 2-[(2R,4S,6S,8R)-2,6-dihydroxy-8-(5-methyl-2,4-dioxopyrimidin-1-yl)-9-oxatricyclo[4.3.0.02,4]nonan-4-yl]acetate
CID 59052826
1-[(2R,4S,5R)-4-ethanethioyl-4-hydroxy-5-(1-hydroxy-2-methylsulfanylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54487916
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706
1-[(2R,4S,5S)-4-azido-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22845789
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 11356875
bis[[(2S,3S,5R)-3-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl] hydrogen phosphate
CID 56636931
1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11459791
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid (CID 54257996) is 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid is Cc1cn([C@H]2C[C@](N)(O)[C@@H](C(O)C(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
The InChIKey is RBKPTUXDFLBMLC-BSFUFNOASA-N. The full InChI is InChI=1S/C11H15N3O7/c1-4-3-14(10(19)13-8(4)16)5-2-11(12,20)7(21-5)6(15)9(17)18/h3,5-7,15,20H,2,12H2,1H3,(H,17,18)(H,13,16,19)/t5-,6?,7-,11+/m1/s1.
What are the key properties of 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid?
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid has a molecular weight of 301.26 g/mol, XLogP of -2.77, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 54257996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).