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

C17H27N5O4 — CID 70777944

IUPAC(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNc1nccc(N2CC[C@H]3N(CCOCCO)CCC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H27N5O4/c18-16-19-5-2-14(20-16)22-7-3-13-17(12-22,15(24)25)4-1-6-21(13)8-10-26-11-9-23/h2,5,13,23H,1,3-4,6-12H2,(H,24,25)(H2,18,19,20)/t13-,17+/m1/s1
InChIKeyORHUYHRSUGAEDQ-DYVFJYSZSA-N
MW365.43 g/mol
LogP-0.19
Rot. Bonds7

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

(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 70777944) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
PubChem CID70777944
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
SMILESNc1nccc(N2CC[C@H]3N(CCOCCO)CCC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H27N5O4/c18-16-19-5-2-14(20-16)22-7-3-13-17(12-22,15(24)25)4-1-6-21(13)8-10-26-11-9-23/h2,5,13,23H,1,3-4,6-12H2,(H,24,25)(H2,18,19,20)/t13-,17+/m1/s1
InChIKeyORHUYHRSUGAEDQ-DYVFJYSZSA-N
XLogP-0.19
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid (CID 70777944) is (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is Nc1nccc(N2CC[C@H]3N(CCOCCO)CCC[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is ORHUYHRSUGAEDQ-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H27N5O4/c18-16-19-5-2-14(20-16)22-7-3-13-17(12-22,15(24)25)4-1-6-21(13)8-10-26-11-9-23/h2,5,13,23H,1,3-4,6-12H2,(H,24,25)(H2,18,19,20)/t13-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2-aminopyrimidin-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 70777944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).