(3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

C10H13N5O4 — CID 139253954

IUPAC(3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(C[C@@H](CN=[N+]=[N-])CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N5O4/c1-6-4-15(10(19)13-9(6)18)5-7(2-8(16)17)3-12-14-11/h4,7H,2-3,5H2,1H3,(H,16,17)(H,13,18,19)/t7-/m1/s1
InChIKeyIPVGPHRQQKSEKL-SSDOTTSWSA-N
MW267.25 g/mol
LogP0.25
Rot. Bonds6

About (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid

(3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (PubChem CID 139253954) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
PubChem CID139253954
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name(3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid
SMILESCc1cn(C[C@@H](CN=[N+]=[N-])CC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N5O4/c1-6-4-15(10(19)13-9(6)18)5-7(2-8(16)17)3-12-14-11/h4,7H,2-3,5H2,1H3,(H,16,17)(H,13,18,19)/t7-/m1/s1
InChIKeyIPVGPHRQQKSEKL-SSDOTTSWSA-N
XLogP0.25
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The IUPAC name of (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid (CID 139253954) is (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is Cc1cn(C[C@@H](CN=[N+]=[N-])CC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
The InChIKey is IPVGPHRQQKSEKL-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13N5O4/c1-6-4-15(10(19)13-9(6)18)5-7(2-8(16)17)3-12-14-11/h4,7H,2-3,5H2,1H3,(H,16,17)(H,13,18,19)/t7-/m1/s1.
What are the key properties of (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid?
(3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid has a molecular weight of 267.25 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azidomethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butanoic acid is sourced from PubChem (CID 139253954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).