(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid

C13H19N4O11P — CID 46875798

IUPAC(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
SMILESNc1ccn(C2O[C@H](COP(=O)(O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C13H19N4O11P/c14-7-1-2-17(13(24)15-7)11-10(21)9(20)6(28-11)4-27-29(25,26)16-5(12(22)23)3-8(18)19/h1-2,5-6,9-11,20-21H,3-4H2,(H,18,19)(H,22,23)(H2,14,15,24)(H2,16,25,26)/t5-,6+,9+,10+,11?/m0/s1
InChIKeyFDQHTCAEJRXJHY-WLJLNKNQSA-N
MW438.29 g/mol
LogP-2.92
Rot. Bonds9

About (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid

(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid (PubChem CID 46875798) has the molecular formula C13H19N4O11P and a molecular weight of 438.29 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
PubChem CID46875798
Molecular FormulaC13H19N4O11P
Molecular Weight438.29 g/mol
Exact Mass438.08
IUPAC Name(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
SMILESNc1ccn(C2O[C@H](COP(=O)(O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C13H19N4O11P/c14-7-1-2-17(13(24)15-7)11-10(21)9(20)6(28-11)4-27-29(25,26)16-5(12(22)23)3-8(18)19/h1-2,5-6,9-11,20-21H,3-4H2,(H,18,19)(H,22,23)(H2,14,15,24)(H2,16,25,26)/t5-,6+,9+,10+,11?/m0/s1
InChIKeyFDQHTCAEJRXJHY-WLJLNKNQSA-N
XLogP-2.92
TPSA243.76 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.29
LogP ≤ 5-2.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
CID 25051140
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-fluorophosphinic acid
CID 87861929
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
D-Cytidine 5'-monophosphate disodium salt
CID 66820829
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
CID 169489562
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
CID 46211254
4-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxybutanoic acid
CID 13255596
[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzyl hydrogen phosphate
CID 59007624
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid (CID 46875798) is (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid is Nc1ccn(C2O[C@H](COP(=O)(O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?
The InChIKey is FDQHTCAEJRXJHY-WLJLNKNQSA-N. The full InChI is InChI=1S/C13H19N4O11P/c14-7-1-2-17(13(24)15-7)11-10(21)9(20)6(28-11)4-27-29(25,26)16-5(12(22)23)3-8(18)19/h1-2,5-6,9-11,20-21H,3-4H2,(H,18,19)(H,22,23)(H2,14,15,24)(H2,16,25,26)/t5-,6+,9+,10+,11?/m0/s1.
What are the key properties of (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid?
(2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid has a molecular weight of 438.29 g/mol, XLogP of -2.92, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid is sourced from PubChem (CID 46875798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).