2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C21H25N5O6 — CID 67069258

IUPAC2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)=C(C)C1=O
InChIInChI=1S/C21H25N5O6/c1-9-10(2)16(29)12(11(3)15(9)28)4-5-22-19-14-20(24-7-23-19)26(8-25-14)21-18(31)17(30)13(6-27)32-21/h7-8,13,17-18,21,27,30-31H,4-6H2,1-3H3,(H,22,23,24)
InChIKeyBXUSTVLNSUCUTN-UHFFFAOYSA-N
MW443.46 g/mol
LogP0.04
Rot. Bonds6

About 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 67069258) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID67069258
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)=C(C)C1=O
InChIInChI=1S/C21H25N5O6/c1-9-10(2)16(29)12(11(3)15(9)28)4-5-22-19-14-20(24-7-23-19)26(8-25-14)21-18(31)17(30)13(6-27)32-21/h7-8,13,17-18,21,27,30-31H,4-6H2,1-3H3,(H,22,23,24)
InChIKeyBXUSTVLNSUCUTN-UHFFFAOYSA-N
XLogP0.04
TPSA159.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 57222709
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
CID 67942798
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635
2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
CID 10179756

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 67069258) is 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)=C(C)C1=O.
What is the InChIKey of 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BXUSTVLNSUCUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-9-10(2)16(29)12(11(3)15(9)28)4-5-22-19-14-20(24-7-23-19)26(8-25-14)21-18(31)17(30)13(6-27)32-21/h7-8,13,17-18,21,27,30-31H,4-6H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 443.46 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67069258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).