4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid

C13H18N4O8 — CID 170357912

IUPAC4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)C(=O)O
InChIInChI=1S/C13H18N4O8/c14-7(19)3-5(12(22)23)15-8-1-2-17(13(24)16-8)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4H2,(H2,14,19)(H,22,23)(H,15,16,24)/t5?,6-,9-,10+,11-/m1/s1
InChIKeySFQBNEIKJVCQJW-VOUBYMNESA-N
MW358.31 g/mol
LogP-3.40
Rot. Bonds7

About 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid

4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid (PubChem CID 170357912) has the molecular formula C13H18N4O8 and a molecular weight of 358.31 g/mol. Its IUPAC name is 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
PubChem CID170357912
Molecular FormulaC13H18N4O8
Molecular Weight358.31 g/mol
Exact Mass358.11
IUPAC Name4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)C(=O)O
InChIInChI=1S/C13H18N4O8/c14-7(19)3-5(12(22)23)15-8-1-2-17(13(24)16-8)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4H2,(H2,14,19)(H,22,23)(H,15,16,24)/t5?,6-,9-,10+,11-/m1/s1
InChIKeySFQBNEIKJVCQJW-VOUBYMNESA-N
XLogP-3.40
TPSA197.23 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.31
LogP ≤ 5-3.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
2-[[2-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]methoxy]acetamide
CID 58271903
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
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
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid
CID 10087535
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid (CID 170357912) is 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid is NC(=O)CC(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)C(=O)O.
What is the InChIKey of 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is SFQBNEIKJVCQJW-VOUBYMNESA-N. The full InChI is InChI=1S/C13H18N4O8/c14-7(19)3-5(12(22)23)15-8-1-2-17(13(24)16-8)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4H2,(H2,14,19)(H,22,23)(H,15,16,24)/t5?,6-,9-,10+,11-/m1/s1.
What are the key properties of 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 358.31 g/mol, XLogP of -3.40, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170357912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).