2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid

C13H20N4O6Se — CID 174190769

IUPAC2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
SMILESNc1ccn([C@@H]2O[C@H](C[Se]CCC(N)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C13H20N4O6Se/c14-6(12(20)21)2-4-24-5-7-9(18)10(19)11(23-7)17-3-1-8(15)16-13(17)22/h1,3,6-7,9-11,18-19H,2,4-5,14H2,(H,20,21)(H2,15,16,22)/t6?,7-,9-,10-,11-/m1/s1
InChIKeyLQIMETRDOLXVKC-JANFQQFMSA-N
MW407.29 g/mol
LogP-2.21
Rot. Bonds7

About 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid

2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid (PubChem CID 174190769) has the molecular formula C13H20N4O6Se and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
PubChem CID174190769
Molecular FormulaC13H20N4O6Se
Molecular Weight407.29 g/mol
Exact Mass408.05
IUPAC Name2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
SMILESNc1ccn([C@@H]2O[C@H](C[Se]CCC(N)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C13H20N4O6Se/c14-6(12(20)21)2-4-24-5-7-9(18)10(19)11(23-7)17-3-1-8(15)16-13(17)22/h1,3,6-7,9-11,18-19H,2,4-5,14H2,(H,20,21)(H2,15,16,22)/t6?,7-,9-,10-,11-/m1/s1
InChIKeyLQIMETRDOLXVKC-JANFQQFMSA-N
XLogP-2.21
TPSA173.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid with MolForge

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Related Compounds

4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylselanyl]butanoic acid
CID 170942710
4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 688436
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487
[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-trihydroxyphosphanium
CID 176805301
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 23276193

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid (CID 174190769) is 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid is Nc1ccn([C@@H]2O[C@H](C[Se]CCC(N)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid?
The InChIKey is LQIMETRDOLXVKC-JANFQQFMSA-N. The full InChI is InChI=1S/C13H20N4O6Se/c14-6(12(20)21)2-4-24-5-7-9(18)10(19)11(23-7)17-3-1-8(15)16-13(17)22/h1,3,6-7,9-11,18-19H,2,4-5,14H2,(H,20,21)(H2,15,16,22)/t6?,7-,9-,10-,11-/m1/s1.
What are the key properties of 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid?
2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid has a molecular weight of 407.29 g/mol, XLogP of -2.21, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid is sourced from PubChem (CID 174190769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).