(4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol

C20H28N4O5 — CID 89347101

IUPAC(4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
SMILESCCOC(C#Cc1cn(C2OC(CO)[C@@H](C)C2(C)O)c2ncnc(N)c12)OCC
InChIInChI=1S/C20H28N4O5/c1-5-27-15(28-6-2)8-7-13-9-24(18-16(13)17(21)22-11-23-18)19-20(4,26)12(3)14(10-25)29-19/h9,11-12,14-15,19,25-26H,5-6,10H2,1-4H3,(H2,21,22,23)/t12-,14?,19?,20?/m1/s1
InChIKeyOJXCKRFFCIBQIC-GLUYVYHMSA-N
MW404.47 g/mol
LogP1.04
Rot. Bonds6

About (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol

(4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol (PubChem CID 89347101) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol.

Molecular Properties

Compound Name(4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
PubChem CID89347101
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name(4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
SMILESCCOC(C#Cc1cn(C2OC(CO)[C@@H](C)C2(C)O)c2ncnc(N)c12)OCC
InChIInChI=1S/C20H28N4O5/c1-5-27-15(28-6-2)8-7-13-9-24(18-16(13)17(21)22-11-23-18)19-20(4,26)12(3)14(10-25)29-19/h9,11-12,14-15,19,25-26H,5-6,10H2,1-4H3,(H2,21,22,23)/t12-,14?,19?,20?/m1/s1
InChIKeyOJXCKRFFCIBQIC-GLUYVYHMSA-N
XLogP1.04
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol 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

(4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
CID 71179513
(2R,3R,4R,5R)-2-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 15956205
(2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten
CID 58645396
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(3S,4R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162168079
(3R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58759382
3-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N,N-dimethylprop-2-ynamide
CID 11268853
[(4R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] 2-amino-3-methylbutanoate
CID 58777215
(2R,3R,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-bromo-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 11952752
ethyl 4-amino-7-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71178597
(2R,3R,4R,5R)-2-[4-amino-5-[di(propan-2-yloxy)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 11281315
3-[4-amino-7-[(3R)-3,4-dihydroxy-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide
CID 58759420

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The IUPAC name of (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol (CID 89347101) is (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol.
What is the SMILES notation for (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The canonical SMILES for (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol is CCOC(C#Cc1cn(C2OC(CO)[C@@H](C)C2(C)O)c2ncnc(N)c12)OCC.
What is the InChIKey of (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The InChIKey is OJXCKRFFCIBQIC-GLUYVYHMSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-5-27-15(28-6-2)8-7-13-9-24(18-16(13)17(21)22-11-23-18)19-20(4,26)12(3)14(10-25)29-19/h9,11-12,14-15,19,25-26H,5-6,10H2,1-4H3,(H2,21,22,23)/t12-,14?,19?,20?/m1/s1.
What are the key properties of (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
(4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol has a molecular weight of 404.47 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-amino-5-(3,3-diethoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol is sourced from PubChem (CID 89347101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).