2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium

C19H19N5O3Y-2 — CID 59936255

IUPAC2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium
SMILES[CH2-]C#Cc1nc(N)c2ncn(C3OC(C)C(O)C3O)c2n1.[Y].[c-]1ccccc1
InChIInChI=1S/C13H14N5O3.C6H5.Y/c1-3-4-7-16-11(14)8-12(17-7)18(5-15-8)13-10(20)9(19)6(2)21-13;1-2-4-6-5-3-1;/h5-6,9-10,13,19-20H,1H2,2H3,(H2,14,16,17);1-5H;/q2*-1;
InChIKeyLWGIRVDOLDTRMD-UHFFFAOYSA-N
MW454.30 g/mol
LogP0.72
Rot. Bonds1

About 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium

2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium (PubChem CID 59936255) has the molecular formula C19H19N5O3Y-2 and a molecular weight of 454.30 g/mol. Its IUPAC name is 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium.

Molecular Properties

Compound Name2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium
PubChem CID59936255
Molecular FormulaC19H19N5O3Y-2
Molecular Weight454.30 g/mol
Exact Mass454.06
IUPAC Name2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium
SMILES[CH2-]C#Cc1nc(N)c2ncn(C3OC(C)C(O)C3O)c2n1.[Y].[c-]1ccccc1
InChIInChI=1S/C13H14N5O3.C6H5.Y/c1-3-4-7-16-11(14)8-12(17-7)18(5-15-8)13-10(20)9(19)6(2)21-13;1-2-4-6-5-3-1;/h5-6,9-10,13,19-20H,1H2,2H3,(H2,14,16,17);1-5H;/q2*-1;
InChIKeyLWGIRVDOLDTRMD-UHFFFAOYSA-N
XLogP0.72
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium 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

(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
(2R,4R,5R)-2-(2-iodo-6-methylpurin-9-yl)-5-methyloxolane-3,4-diol;(2R,3R,5R)-2-methyl-5-(6-methyl-2-prop-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 158084071
(3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 89167313
(2R,3R,4S,5R)-2-[6-amino-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 57393394
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160
2-[6-amino-2-(2,4,5-trimethylpyrazol-3-yl)purin-9-yl]-5-methyloxolane-3,4-diol
CID 20644306

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium?
The IUPAC name of 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium (CID 59936255) is 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium.
What is the SMILES notation for 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium?
The canonical SMILES for 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium is [CH2-]C#Cc1nc(N)c2ncn(C3OC(C)C(O)C3O)c2n1.[Y].[c-]1ccccc1.
What is the InChIKey of 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium?
The InChIKey is LWGIRVDOLDTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N5O3.C6H5.Y/c1-3-4-7-16-11(14)8-12(17-7)18(5-15-8)13-10(20)9(19)6(2)21-13;1-2-4-6-5-3-1;/h5-6,9-10,13,19-20H,1H2,2H3,(H2,14,16,17);1-5H;/q2*-1;.
What are the key properties of 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium?
2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium has a molecular weight of 454.30 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium is sourced from PubChem (CID 59936255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).