(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid

C15H21N5O4 — CID 56902241

IUPAC(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNc1ccnc(N2CC[C@H]3N(CC(=O)O)CCC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C15H21N5O4/c16-11-2-5-17-14(18-11)20-7-3-10-15(9-20,13(23)24)4-1-6-19(10)8-12(21)22/h2,5,10H,1,3-4,6-9H2,(H,21,22)(H,23,24)(H2,16,17,18)/t10-,15+/m1/s1
InChIKeyXZDYZFVOXQEUGD-BMIGLBTASA-N
MW335.36 g/mol
LogP-0.11
Rot. Bonds4

About (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56902241) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56902241
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNc1ccnc(N2CC[C@H]3N(CC(=O)O)CCC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C15H21N5O4/c16-11-2-5-17-14(18-11)20-7-3-10-15(9-20,13(23)24)4-1-6-19(10)8-12(21)22/h2,5,10H,1,3-4,6-9H2,(H,21,22)(H,23,24)(H2,16,17,18)/t10-,15+/m1/s1
InChIKeyXZDYZFVOXQEUGD-BMIGLBTASA-N
XLogP-0.11
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (CID 56902241) is (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is Nc1ccnc(N2CC[C@H]3N(CC(=O)O)CCC[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is XZDYZFVOXQEUGD-BMIGLBTASA-N. The full InChI is InChI=1S/C15H21N5O4/c16-11-2-5-17-14(18-11)20-7-3-10-15(9-20,13(23)24)4-1-6-19(10)8-12(21)22/h2,5,10H,1,3-4,6-9H2,(H,21,22)(H,23,24)(H2,16,17,18)/t10-,15+/m1/s1.
What are the key properties of (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(carboxymethyl)-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56902241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).