actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol

C29H38AcN10O5 — CID 159573490

IUPACactinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
SMILESC#C[C@]1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1C.CO.[Ac]
InChIInChI=1S/2C14H17N5O2.CH4O.Ac/c2*1-4-14(5-2)8(3)10(20)13(21-14)19-7-18-9-11(15)16-6-17-12(9)19;1-2;/h2*1,6-8,10,13,20H,5H2,2-3H3,(H2,15,16,17);2H,1H3;/t2*8?,10?,13-,14-;;/m11../s1
InChIKeyUQYWQWROBYJZSO-UBJULEQVSA-N
MW833.69 g/mol
LogP1.04
Rot. Bonds4

About actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol

actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol (PubChem CID 159573490) has the molecular formula C29H38AcN10O5 and a molecular weight of 833.69 g/mol. Its IUPAC name is actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol.

Molecular Properties

Compound Nameactinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
PubChem CID159573490
Molecular FormulaC29H38AcN10O5
Molecular Weight833.69 g/mol
Exact Mass833.33
IUPAC Nameactinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
SMILESC#C[C@]1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1C.CO.[Ac]
InChIInChI=1S/2C14H17N5O2.CH4O.Ac/c2*1-4-14(5-2)8(3)10(20)13(21-14)19-7-18-9-11(15)16-6-17-12(9)19;1-2;/h2*1,6-8,10,13,20H,5H2,2-3H3,(H2,15,16,17);2H,1H3;/t2*8?,10?,13-,14-;;/m11../s1
InChIKeyUQYWQWROBYJZSO-UBJULEQVSA-N
XLogP1.04
TPSA218.39 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.69
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol 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
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(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
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 58013914
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 170544097
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443

Frequently Asked Questions

What is the IUPAC name of actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol?
The IUPAC name of actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol (CID 159573490) is actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol.
What is the SMILES notation for actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol?
The canonical SMILES for actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol is C#C[C@]1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1C.C#C[C@]1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(O)C1C.CO.[Ac].
What is the InChIKey of actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol?
The InChIKey is UQYWQWROBYJZSO-UBJULEQVSA-N. The full InChI is InChI=1S/2C14H17N5O2.CH4O.Ac/c2*1-4-14(5-2)8(3)10(20)13(21-14)19-7-18-9-11(15)16-6-17-12(9)19;1-2;/h2*1,6-8,10,13,20H,5H2,2-3H3,(H2,15,16,17);2H,1H3;/t2*8?,10?,13-,14-;;/m11../s1.
What are the key properties of actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol?
actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol has a molecular weight of 833.69 g/mol, XLogP of 1.04, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol is sourced from PubChem (CID 159573490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).