(2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol

C20H34N8O5 — CID 91077716

IUPAC(2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol
SMILESC=C(NOCCCCN(C)C[C@H]1O[C@@H](n2c(NC)nc3c(N)ncnc32)C(O)C1O)OCC
InChIInChI=1S/C20H34N8O5/c1-5-31-12(2)26-32-9-7-6-8-27(4)10-13-15(29)16(30)19(33-13)28-18-14(25-20(28)22-3)17(21)23-11-24-18/h11,13,15-16,19,26,29-30H,2,5-10H2,1,3-4H3,(H,22,25)(H2,21,23,24)/t13-,15?,16?,19-/m1/s1
InChIKeyVGEIAFMRUDFSNM-BECUHMJXSA-N
MW466.54 g/mol
LogP-0.19
Rot. Bonds13

About (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol

(2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol (PubChem CID 91077716) has the molecular formula C20H34N8O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol
PubChem CID91077716
Molecular FormulaC20H34N8O5
Molecular Weight466.54 g/mol
Exact Mass466.27
IUPAC Name(2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol
SMILESC=C(NOCCCCN(C)C[C@H]1O[C@@H](n2c(NC)nc3c(N)ncnc32)C(O)C1O)OCC
InChIInChI=1S/C20H34N8O5/c1-5-31-12(2)26-32-9-7-6-8-27(4)10-13-15(29)16(30)19(33-13)28-18-14(25-20(28)22-3)17(21)23-11-24-18/h11,13,15-16,19,26,29-30H,2,5-10H2,1,3-4H3,(H,22,25)(H2,21,23,24)/t13-,15?,16?,19-/m1/s1
InChIKeyVGEIAFMRUDFSNM-BECUHMJXSA-N
XLogP-0.19
TPSA165.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
CID 25183018
(2R,3R,4S,5R)-2-(6-amino-8-ethylpurin-9-yl)-5-[[3-aminopropyl(methyl)amino]methyl]oxolane-3,4-diol
CID 25233956
(2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-amino-8-phenylpurin-9-yl)oxolane-3,4-diol;sulfuric acid
CID 44564195
N-[[[(2R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]methyl]formamide
CID 87180592
ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
CID 25183165
2-[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]acetohydrazide
CID 25183746
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one
CID 87481696
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol (CID 91077716) is (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol is C=C(NOCCCCN(C)C[C@H]1O[C@@H](n2c(NC)nc3c(N)ncnc32)C(O)C1O)OCC.
What is the InChIKey of (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol?
The InChIKey is VGEIAFMRUDFSNM-BECUHMJXSA-N. The full InChI is InChI=1S/C20H34N8O5/c1-5-31-12(2)26-32-9-7-6-8-27(4)10-13-15(29)16(30)19(33-13)28-18-14(25-20(28)22-3)17(21)23-11-24-18/h11,13,15-16,19,26,29-30H,2,5-10H2,1,3-4H3,(H,22,25)(H2,21,23,24)/t13-,15?,16?,19-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol?
(2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol has a molecular weight of 466.54 g/mol, XLogP of -0.19, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-(1-ethoxyethenylamino)oxybutyl-methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 91077716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).