[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid

C12H16BClN4O5 — CID 58732373

IUPAC[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid
SMILESC[C@@]1(Cl)C(O)C(CO)O[C@H]1n1cc(B(O)O)c2c(N)ncnc21
InChIInChI=1S/C12H16BClN4O5/c1-12(14)8(20)6(3-19)23-11(12)18-2-5(13(21)22)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19-22H,3H2,1H3,(H2,15,16,17)/t6?,8?,11-,12-/m1/s1
InChIKeyZGPWLBVLTPFCFH-HIWVQXRTSA-N
MW342.55 g/mol
LogP-2.06
Rot. Bonds3

About [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid

[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid (PubChem CID 58732373) has the molecular formula C12H16BClN4O5 and a molecular weight of 342.55 g/mol. Its IUPAC name is [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid
PubChem CID58732373
Molecular FormulaC12H16BClN4O5
Molecular Weight342.55 g/mol
Exact Mass342.09
IUPAC Name[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid
SMILESC[C@@]1(Cl)C(O)C(CO)O[C@H]1n1cc(B(O)O)c2c(N)ncnc21
InChIInChI=1S/C12H16BClN4O5/c1-12(14)8(20)6(3-19)23-11(12)18-2-5(13(21)22)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19-22H,3H2,1H3,(H2,15,16,17)/t6?,8?,11-,12-/m1/s1
InChIKeyZGPWLBVLTPFCFH-HIWVQXRTSA-N
XLogP-2.06
TPSA146.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732348
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
(2R,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 70837581
4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
(4R)-2-[4-amino-5-(dihydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 71178652
(3R)-2-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162302728
(3R)-2-[4-amino-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58763896
N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11952599
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(2R,3R,4R,5R)-4-chloro-5-[4-(hydroxyamino)-5-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 11952596
(2R,3R,4R,5R)-2-(4-amino-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46185996

Frequently Asked Questions

What is the IUPAC name of [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid?
The IUPAC name of [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) is [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid is C[C@@]1(Cl)C(O)C(CO)O[C@H]1n1cc(B(O)O)c2c(N)ncnc21.
What is the InChIKey of [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid?
The InChIKey is ZGPWLBVLTPFCFH-HIWVQXRTSA-N. The full InChI is InChI=1S/C12H16BClN4O5/c1-12(14)8(20)6(3-19)23-11(12)18-2-5(13(21)22)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19-22H,3H2,1H3,(H2,15,16,17)/t6?,8?,11-,12-/m1/s1.
What are the key properties of [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid?
[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid has a molecular weight of 342.55 g/mol, XLogP of -2.06, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 58732373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).