(2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid

C10H15N5O4 — CID 104966648

IUPAC(2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1nnc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)nc1C
InChIInChI=1S/C10H15N5O4/c1-4-5(2)14-15-9(11-4)13-10(19)12-7(6(3)16)8(17)18/h6-7,16H,1-3H3,(H,17,18)(H2,11,12,13,15,19)/t6-,7+/m1/s1
InChIKeyKABLHSMBHKSZDQ-RQJHMYQMSA-N
MW269.26 g/mol
LogP-0.56
Rot. Bonds4

About (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966648) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966648
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name(2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1nnc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)nc1C
InChIInChI=1S/C10H15N5O4/c1-4-5(2)14-15-9(11-4)13-10(19)12-7(6(3)16)8(17)18/h6-7,16H,1-3H3,(H,17,18)(H2,11,12,13,15,19)/t6-,7+/m1/s1
InChIKeyKABLHSMBHKSZDQ-RQJHMYQMSA-N
XLogP-0.56
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid (CID 104966648) is (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid is Cc1nnc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)nc1C.
What is the InChIKey of (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is KABLHSMBHKSZDQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-4-5(2)14-15-9(11-4)13-10(19)12-7(6(3)16)8(17)18/h6-7,16H,1-3H3,(H,17,18)(H2,11,12,13,15,19)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).