1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone

C18H29N5O2S — CID 72928546

IUPAC1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
SMILESCCCCSc1nc(N)cc(N2CC[C@@]3(O)CCN(C(C)=O)C[C@H]3C2)n1
InChIInChI=1S/C18H29N5O2S/c1-3-4-9-26-17-20-15(19)10-16(21-17)23-8-6-18(25)5-7-22(13(2)24)11-14(18)12-23/h10,14,25H,3-9,11-12H2,1-2H3,(H2,19,20,21)/t14-,18-/m0/s1
InChIKeyAAPCHGZKCRICJH-KSSFIOAISA-N
MW379.53 g/mol
LogP1.76
Rot. Bonds5

About 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone

1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone (PubChem CID 72928546) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
PubChem CID72928546
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
SMILESCCCCSc1nc(N)cc(N2CC[C@@]3(O)CCN(C(C)=O)C[C@H]3C2)n1
InChIInChI=1S/C18H29N5O2S/c1-3-4-9-26-17-20-15(19)10-16(21-17)23-8-6-18(25)5-7-22(13(2)24)11-14(18)12-23/h10,14,25H,3-9,11-12H2,1-2H3,(H2,19,20,21)/t14-,18-/m0/s1
InChIKeyAAPCHGZKCRICJH-KSSFIOAISA-N
XLogP1.76
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone (CID 72928546) is 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone is CCCCSc1nc(N)cc(N2CC[C@@]3(O)CCN(C(C)=O)C[C@H]3C2)n1.
What is the InChIKey of 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
The InChIKey is AAPCHGZKCRICJH-KSSFIOAISA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-3-4-9-26-17-20-15(19)10-16(21-17)23-8-6-18(25)5-7-22(13(2)24)11-14(18)12-23/h10,14,25H,3-9,11-12H2,1-2H3,(H2,19,20,21)/t14-,18-/m0/s1.
What are the key properties of 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone?
1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone has a molecular weight of 379.53 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-7-(6-amino-2-butylsulfanylpyrimidin-4-yl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone is sourced from PubChem (CID 72928546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).