(2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C30H46N5O3+ — CID 138393421

IUPAC(2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESC/C(=C\C[n+]1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1N)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C30H45N5O3/c1-19(10-13-30(5)20(2)8-9-21-22(30)7-6-12-29(21,3)4)11-14-34-17-33-28-26(27(34)31)32-18-35(28)25-15-23(37)24(16-36)38-25/h9,11,17-18,20,22-25,31,36-37H,6-8,10,12-16H2,1-5H3/p+1/b19-11+/t20-,22+,23-,24+,25+,30+/m0/s1
InChIKeyKSGMHEVZRHFJKN-QASAKULJSA-O
MW524.73 g/mol
LogP4.47
Rot. Bonds7

About (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 138393421) has the molecular formula C30H46N5O3+ and a molecular weight of 524.73 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID138393421
Molecular FormulaC30H46N5O3+
Molecular Weight524.73 g/mol
Exact Mass524.36
IUPAC Name(2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESC/C(=C\C[n+]1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1N)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C30H45N5O3/c1-19(10-13-30(5)20(2)8-9-21-22(30)7-6-12-29(21,3)4)11-14-34-17-33-28-26(27(34)31)32-18-35(28)25-15-23(37)24(16-36)38-25/h9,11,17-18,20,22-25,31,36-37H,6-8,10,12-16H2,1-5H3/p+1/b19-11+/t20-,22+,23-,24+,25+,30+/m0/s1
InChIKeyKSGMHEVZRHFJKN-QASAKULJSA-O
XLogP4.47
TPSA110.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 138393421) is (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol is C/C(=C\C[n+]1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1N)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C.
What is the InChIKey of (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is KSGMHEVZRHFJKN-QASAKULJSA-O. The full InChI is InChI=1S/C30H45N5O3/c1-19(10-13-30(5)20(2)8-9-21-22(30)7-6-12-29(21,3)4)11-14-34-17-33-28-26(27(34)31)32-18-35(28)25-15-23(37)24(16-36)38-25/h9,11,17-18,20,22-25,31,36-37H,6-8,10,12-16H2,1-5H3/p+1/b19-11+/t20-,22+,23-,24+,25+,30+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 524.73 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 138393421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).