(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid

C9H11N3O5 — CID 169435689

IUPAC(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
SMILESNc1cc[15n]([C@H]2C[C@H](O)[C@@H](C(=O)O)O2)[13c](=O)[15n]1
InChIInChI=1S/C9H11N3O5/c10-5-1-2-12(9(16)11-5)6-3-4(13)7(17-6)8(14)15/h1-2,4,6-7,13H,3H2,(H,14,15)(H2,10,11,16)/t4-,6+,7-/m0/s1/i9+1,11+1,12+1
InChIKeyIXVVOPMSSSJGMB-QWRQZDHISA-N
MW244.18 g/mol
LogP-1.44
Rot. Bonds2

About (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid

(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid (PubChem CID 169435689) has the molecular formula C9H11N3O5 and a molecular weight of 244.18 g/mol. Its IUPAC name is (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
PubChem CID169435689
Molecular FormulaC9H11N3O5
Molecular Weight244.18 g/mol
Exact Mass244.07
IUPAC Name(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
SMILESNc1cc[15n]([C@H]2C[C@H](O)[C@@H](C(=O)O)O2)[13c](=O)[15n]1
InChIInChI=1S/C9H11N3O5/c10-5-1-2-12(9(16)11-5)6-3-4(13)7(17-6)8(14)15/h1-2,4,6-7,13H,3H2,(H,14,15)(H2,10,11,16)/t4-,6+,7-/m0/s1/i9+1,11+1,12+1
InChIKeyIXVVOPMSSSJGMB-QWRQZDHISA-N
XLogP-1.44
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 13188950
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
4-amino-1-[(2S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 59015693
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
4-amino-1-[(2R,4S,5S)-4-hydroxy-5-(2H-oxet-2-yl)oxolan-2-yl]pyrimidin-2-one
CID 22860551
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid (CID 169435689) is (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid is Nc1cc[15n]([C@H]2C[C@H](O)[C@@H](C(=O)O)O2)[13c](=O)[15n]1.
What is the InChIKey of (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
The InChIKey is IXVVOPMSSSJGMB-QWRQZDHISA-N. The full InChI is InChI=1S/C9H11N3O5/c10-5-1-2-12(9(16)11-5)6-3-4(13)7(17-6)8(14)15/h1-2,4,6-7,13H,3H2,(H,14,15)(H2,10,11,16)/t4-,6+,7-/m0/s1/i9+1,11+1,12+1.
What are the key properties of (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid has a molecular weight of 244.18 g/mol, XLogP of -1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 169435689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).