(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane

C29H40N12O3 — CID 160922083

IUPAC(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane
SMILESC.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(N)nc32)C(O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(N)nc32)CC1C
InChIInChI=1S/C14H18N6O2.C14H18N6O.CH4/c1-4-14(5-2)7(3)9(21)12(22-14)20-6-17-8-10(15)18-13(16)19-11(8)20;1-4-14(5-2)8(3)6-9(21-14)20-7-17-10-11(15)18-13(16)19-12(10)20;/h1,6-7,9,12,21H,5H2,2-3H3,(H4,15,16,18,19);1,7-9H,5-6H2,2-3H3,(H4,15,16,18,19);1H4/t7?,9?,12-,14-;8?,9-,14-;/m11./s1
InChIKeySSDXGIZAWRXYNS-NJYSAKSMSA-N
MW604.72 g/mol
LogP2.26
Rot. Bonds4

About (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane

(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane (PubChem CID 160922083) has the molecular formula C29H40N12O3 and a molecular weight of 604.72 g/mol. Its IUPAC name is (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane.

Molecular Properties

Compound Name(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane
PubChem CID160922083
Molecular FormulaC29H40N12O3
Molecular Weight604.72 g/mol
Exact Mass604.33
IUPAC Name(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane
SMILESC.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(N)nc32)C(O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(N)nc32)CC1C
InChIInChI=1S/C14H18N6O2.C14H18N6O.CH4/c1-4-14(5-2)7(3)9(21)12(22-14)20-6-17-8-10(15)18-13(16)19-11(8)20;1-4-14(5-2)8(3)6-9(21-14)20-7-17-10-11(15)18-13(16)19-12(10)20;/h1,6-7,9,12,21H,5H2,2-3H3,(H4,15,16,18,19);1,7-9H,5-6H2,2-3H3,(H4,15,16,18,19);1H4/t7?,9?,12-,14-;8?,9-,14-;/m11./s1
InChIKeySSDXGIZAWRXYNS-NJYSAKSMSA-N
XLogP2.26
TPSA229.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane with MolForge

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Launch Full Analysis

Related Compounds

2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
CID 21345095
actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
CID 159573490
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
5-(6-amino-2-fluoropurin-9-yl)-2-(butoxymethyl)-2-ethynyl-4-fluorooxolan-3-ol
CID 176740789
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane?
The IUPAC name of (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane (CID 160922083) is (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane.
What is the SMILES notation for (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane?
The canonical SMILES for (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane is C.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(N)nc32)C(O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)nc(N)nc32)CC1C.
What is the InChIKey of (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane?
The InChIKey is SSDXGIZAWRXYNS-NJYSAKSMSA-N. The full InChI is InChI=1S/C14H18N6O2.C14H18N6O.CH4/c1-4-14(5-2)7(3)9(21)12(22-14)20-6-17-8-10(15)18-13(16)19-11(8)20;1-4-14(5-2)8(3)6-9(21-14)20-7-17-10-11(15)18-13(16)19-12(10)20;/h1,6-7,9,12,21H,5H2,2-3H3,(H4,15,16,18,19);1,7-9H,5-6H2,2-3H3,(H4,15,16,18,19);1H4/t7?,9?,12-,14-;8?,9-,14-;/m11./s1.
What are the key properties of (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane?
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane has a molecular weight of 604.72 g/mol, XLogP of 2.26, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane is sourced from PubChem (CID 160922083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).