(1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol

C26H44N5O+ — CID 163164398

IUPAC(1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol
SMILESC/C(=C\CN1C[NH+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)CCC[C@]12O
InChIInChI=1S/C26H43N5O/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)9-13-24(4)20(3)10-14-25(5)19(2)8-7-12-26(24,25)32/h11,16,19-20,32H,7-10,12-15,17H2,1-6H3,(H2,27,28,29)/p+1/b18-11+/t19-,20-,24+,25+,26+/m1/s1
InChIKeySEABLBDFLWXDKA-CVZSUYSJSA-O
MW442.67 g/mol
LogP3.70
Rot. Bonds5

About (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol

(1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol (PubChem CID 163164398) has the molecular formula C26H44N5O+ and a molecular weight of 442.67 g/mol. Its IUPAC name is (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol
PubChem CID163164398
Molecular FormulaC26H44N5O+
Molecular Weight442.67 g/mol
Exact Mass442.35
IUPAC Name(1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol
SMILESC/C(=C\CN1C[NH+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)CCC[C@]12O
InChIInChI=1S/C26H43N5O/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)9-13-24(4)20(3)10-14-25(5)19(2)8-7-12-26(24,25)32/h11,16,19-20,32H,7-10,12-15,17H2,1-6H3,(H2,27,28,29)/p+1/b18-11+/t19-,20-,24+,25+,26+/m1/s1
InChIKeySEABLBDFLWXDKA-CVZSUYSJSA-O
XLogP3.70
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol?
The IUPAC name of (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol (CID 163164398) is (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol is C/C(=C\CN1C[NH+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)CCC[C@]12O.
What is the InChIKey of (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol?
The InChIKey is SEABLBDFLWXDKA-CVZSUYSJSA-O. The full InChI is InChI=1S/C26H43N5O/c1-18(11-15-31-17-30(6)23-21(31)22(27)28-16-29-23)9-13-24(4)20(3)10-14-25(5)19(2)8-7-12-26(24,25)32/h11,16,19-20,32H,7-10,12-15,17H2,1-6H3,(H2,27,28,29)/p+1/b18-11+/t19-,20-,24+,25+,26+/m1/s1.
What are the key properties of (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol?
(1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol has a molecular weight of 442.67 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 163164398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).