(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

C30H46N5O4+ — CID 153436121

IUPAC(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
SMILESC/C(=C\C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)c1N)CC[C@@]1(C)C2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C30H45N5O4/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/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21?,22+,24?,25-,28+,30+/m0/s1
InChIKeyQPSHCYXDFVVWPO-MDAHIGHPSA-O
MW540.73 g/mol
LogP3.44
Rot. Bonds7

About (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

(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 (PubChem CID 153436121) has the molecular formula C30H46N5O4+ and a molecular weight of 540.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153436121
Molecular FormulaC30H46N5O4+
Molecular Weight540.73 g/mol
Exact Mass540.35
IUPAC Name(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
SMILESC/C(=C\C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)c1N)CC[C@@]1(C)C2CCCC(C)(C)C2=CC[C@@H]1C
InChIInChI=1S/C30H45N5O4/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/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21?,22+,24?,25-,28+,30+/m0/s1
InChIKeyQPSHCYXDFVVWPO-MDAHIGHPSA-O
XLogP3.44
TPSA130.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2R,5R)-2-(hydroxymethyl)-5-[6-[(1-hydroxy-2-methylcyclopentyl)amino]purin-9-yl]oxolane-3,4-diol
CID 57120091
[3-methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-2-enyl] phosphono hydrogen phosphate
CID 74344292
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-carbothialdehyde
CID 87738248
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\C[n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)c1N)CC[C@@]1(C)C2CCCC(C)(C)C2=CC[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is QPSHCYXDFVVWPO-MDAHIGHPSA-O. The full InChI is InChI=1S/C30H45N5O4/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/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21?,22+,24?,25-,28+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.73 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153436121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).