4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

C25H33N5O4 — CID 127036059

IUPAC4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@]1(CO)[C@H]2CC=C(Cn3cnc4ncnc(N)c43)[C@@H](CCC3=CCOC3=O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C25H33N5O4/c1-24-9-7-19(32)25(2,12-31)18(24)6-4-16(17(24)5-3-15-8-10-34-23(15)33)11-30-14-29-22-20(30)21(26)27-13-28-22/h4,8,13-14,17-19,31-32H,3,5-7,9-12H2,1-2H3,(H2,26,27,28)/t17-,18+,19-,24+,25+/m1/s1
InChIKeyBSKFVAYMFIBTJD-NDPZIEMXSA-N
MW467.57 g/mol
LogP2.39
Rot. Bonds6

About 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 127036059) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID127036059
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@]1(CO)[C@H]2CC=C(Cn3cnc4ncnc(N)c43)[C@@H](CCC3=CCOC3=O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C25H33N5O4/c1-24-9-7-19(32)25(2,12-31)18(24)6-4-16(17(24)5-3-15-8-10-34-23(15)33)11-30-14-29-22-20(30)21(26)27-13-28-22/h4,8,13-14,17-19,31-32H,3,5-7,9-12H2,1-2H3,(H2,26,27,28)/t17-,18+,19-,24+,25+/m1/s1
InChIKeyBSKFVAYMFIBTJD-NDPZIEMXSA-N
XLogP2.39
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 127036059) is 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is C[C@]1(CO)[C@H]2CC=C(Cn3cnc4ncnc(N)c43)[C@@H](CCC3=CCOC3=O)[C@]2(C)CC[C@H]1O.
What is the InChIKey of 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is BSKFVAYMFIBTJD-NDPZIEMXSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-24-9-7-19(32)25(2,12-31)18(24)6-4-16(17(24)5-3-15-8-10-34-23(15)33)11-30-14-29-22-20(30)21(26)27-13-28-22/h4,8,13-14,17-19,31-32H,3,5-7,9-12H2,1-2H3,(H2,26,27,28)/t17-,18+,19-,24+,25+/m1/s1.
What are the key properties of 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 467.57 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,4aS,5R,6R,8aS)-2-[(6-aminopurin-7-yl)methyl]-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 127036059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).