(2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C30H48N5O4+ — CID 163145876

IUPAC(2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=C1\c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NC[NH+]1C/C=C(\C)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C30H47N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,17,19,21-22,24-25,28,31,33,36-38H,6-8,10,12-16H2,1-5H3/p+1/b18-11+,31-26+/t19-,21+,22+,24+,25+,28+,30+/m0/s1
InChIKeyIZFWANZYOGIEAM-FCUNKAGBSA-O
MW542.75 g/mol
LogP2.61
Rot. Bonds7

About (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163145876) has the molecular formula C30H48N5O4+ and a molecular weight of 542.75 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID163145876
Molecular FormulaC30H48N5O4+
Molecular Weight542.75 g/mol
Exact Mass542.37
IUPAC Name(2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=C1\c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NC[NH+]1C/C=C(\C)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C30H47N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,17,19,21-22,24-25,28,31,33,36-38H,6-8,10,12-16H2,1-5H3/p+1/b18-11+,31-26+/t19-,21+,22+,24+,25+,28+,30+/m0/s1
InChIKeyIZFWANZYOGIEAM-FCUNKAGBSA-O
XLogP2.61
TPSA128.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,5R)-2-[6-amino-1-[(E)-3-methyl-5-[(1R,2S)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 153436121
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-(3-methylbut-2-enyl)-2,3-dihydropurin-9-yl]oxolane-3,4-diol
CID 136927179
(2R,3R,4S,5R)-2-(1-ethyl-6-imino-2,3-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 135599137
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]-2,3-dihydropurin-9-yl]oxolane-3,4-diol
CID 135440054
(2R,3S,4R)-2-(hydroxymethyl)-5-(6-methyl-6-sulfanyl-3H-purin-9-yl)oxolane-3,4-diol
CID 23616816
2-(hydroxymethyl)-5-(6-piperidin-1-yl-2,3-dihydropurin-9-yl)oxolane-3,4-diol
CID 152978576
2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
CID 10566454
(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol
CID 57120091
(2R,3R,4S,5R)-2-[6-amino-6-(cyclopentylamino)-3H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67018337
6-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-yl]hexanal
CID 173214564
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
1-benzyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydropurin-6-one
CID 54267272

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 163145876) is (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is [H]/N=C1\c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2NC[NH+]1C/C=C(\C)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is IZFWANZYOGIEAM-FCUNKAGBSA-O. The full InChI is InChI=1S/C30H47N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,17,19,21-22,24-25,28,31,33,36-38H,6-8,10,12-16H2,1-5H3/p+1/b18-11+,31-26+/t19-,21+,22+,24+,25+,28+,30+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 542.75 g/mol, XLogP of 2.61, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-6-imino-2,3-dihydro-1H-purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163145876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).