2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium

C17H29N6O4+ — CID 67942798

IUPAC2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H29N6O4/c1-4-23(3,5-2)7-6-18-15-12-16(20-9-19-15)22(10-21-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,4-8H2,1-3H3,(H,18,19,20)/q+1/t11-,13-,14-,17?/m1/s1
InChIKeyZHLTYORQORHBFU-IKYDMHQPSA-N
MW381.46 g/mol
LogP-0.66
Rot. Bonds8

About 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium

2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium (PubChem CID 67942798) has the molecular formula C17H29N6O4+ and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
PubChem CID67942798
Molecular FormulaC17H29N6O4+
Molecular Weight381.46 g/mol
Exact Mass381.22
IUPAC Name2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H29N6O4/c1-4-23(3,5-2)7-6-18-15-12-16(20-9-19-15)22(10-21-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,4-8H2,1-3H3,(H,18,19,20)/q+1/t11-,13-,14-,17?/m1/s1
InChIKeyZHLTYORQORHBFU-IKYDMHQPSA-N
XLogP-0.66
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
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
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
(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
4-[[9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoic acid
CID 6561295
(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923833
4-[[9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanoate
CID 7072007
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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium?
The IUPAC name of 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium (CID 67942798) is 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium.
What is the SMILES notation for 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium?
The canonical SMILES for 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium is CC[N+](C)(CC)CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium?
The InChIKey is ZHLTYORQORHBFU-IKYDMHQPSA-N. The full InChI is InChI=1S/C17H29N6O4/c1-4-23(3,5-2)7-6-18-15-12-16(20-9-19-15)22(10-21-12)17-14(26)13(25)11(8-24)27-17/h9-11,13-14,17,24-26H,4-8H2,1-3H3,(H,18,19,20)/q+1/t11-,13-,14-,17?/m1/s1.
What are the key properties of 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium?
2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium has a molecular weight of 381.46 g/mol, XLogP of -0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-diethyl-methylazanium is sourced from PubChem (CID 67942798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).