[(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate

C31H42BrN6O2+ — CID 44575269

IUPAC[(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESC/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12
InChIInChI=1S/C31H41BrN6O2/c1-20(11-14-38-19-37(5)28-26(38)27(33)35-18-36-28)9-12-30(3)21(2)10-13-31(4)22(7-6-8-25(30)31)17-40-29(39)24-15-23(32)16-34-24/h7,11,15-16,18-19,21,25H,6,8-10,12-14,17H2,1-5H3,(H2-,33,34,35,36,39)/p+1/b20-11+/t21-,25+,30+,31+/m1/s1
InChIKeyULTNQKUXFQRXIO-PKEVTCQSSA-O
MW610.62 g/mol
LogP6.29
Rot. Bonds8

About [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate

[(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 44575269) has the molecular formula C31H42BrN6O2+ and a molecular weight of 610.62 g/mol. Its IUPAC name is [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID44575269
Molecular FormulaC31H42BrN6O2+
Molecular Weight610.62 g/mol
Exact Mass609.25
IUPAC Name[(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESC/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12
InChIInChI=1S/C31H41BrN6O2/c1-20(11-14-38-19-37(5)28-26(38)27(33)35-18-36-28)9-12-30(3)21(2)10-13-31(4)22(7-6-8-25(30)31)17-40-29(39)24-15-23(32)16-34-24/h7,11,15-16,18-19,21,25H,6,8-10,12-14,17H2,1-5H3,(H2-,33,34,35,36,39)/p+1/b20-11+/t21-,25+,30+,31+/m1/s1
InChIKeyULTNQKUXFQRXIO-PKEVTCQSSA-O
XLogP6.29
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate (CID 44575269) is [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate is C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12.
What is the InChIKey of [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is ULTNQKUXFQRXIO-PKEVTCQSSA-O. The full InChI is InChI=1S/C31H41BrN6O2/c1-20(11-14-38-19-37(5)28-26(38)27(33)35-18-36-28)9-12-30(3)21(2)10-13-31(4)22(7-6-8-25(30)31)17-40-29(39)24-15-23(32)16-34-24/h7,11,15-16,18-19,21,25H,6,8-10,12-14,17H2,1-5H3,(H2-,33,34,35,36,39)/p+1/b20-11+/t21-,25+,30+,31+/m1/s1.
What are the key properties of [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate?
[(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 610.62 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,6R,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 44575269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).