(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C14H15ClN4O3 — CID 58732348

IUPAC(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC#Cc1cn([C@@H]2OC(CO)C(O)[C@@]2(C)Cl)c2ncnc(N)c12
InChIInChI=1S/C14H15ClN4O3/c1-3-7-4-19(12-9(7)11(16)17-6-18-12)13-14(2,15)10(21)8(5-20)22-13/h1,4,6,8,10,13,20-21H,5H2,2H3,(H2,16,17,18)/t8?,10?,13-,14-/m1/s1
InChIKeyOPILGSAUNFBULO-OJSLBZTESA-N
MW322.75 g/mol
LogP0.24
Rot. Bonds2

About (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 58732348) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID58732348
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC#Cc1cn([C@@H]2OC(CO)C(O)[C@@]2(C)Cl)c2ncnc(N)c12
InChIInChI=1S/C14H15ClN4O3/c1-3-7-4-19(12-9(7)11(16)17-6-18-12)13-14(2,15)10(21)8(5-20)22-13/h1,4,6,8,10,13,20-21H,5H2,2H3,(H2,16,17,18)/t8?,10?,13-,14-/m1/s1
InChIKeyOPILGSAUNFBULO-OJSLBZTESA-N
XLogP0.24
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid
CID 58732373
(2R,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 24962648
(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
(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
[(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
(3R,4R,5R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 91193284
(3R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58681709
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
N-[7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 58732340
[(2R,3R,4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 58732364
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 58732348) is (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C#Cc1cn([C@@H]2OC(CO)C(O)[C@@]2(C)Cl)c2ncnc(N)c12.
What is the InChIKey of (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is OPILGSAUNFBULO-OJSLBZTESA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-3-7-4-19(12-9(7)11(16)17-6-18-12)13-14(2,15)10(21)8(5-20)22-13/h1,4,6,8,10,13,20-21H,5H2,2H3,(H2,16,17,18)/t8?,10?,13-,14-/m1/s1.
What are the key properties of (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 322.75 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 58732348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).