(4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol

C16H26N4O3S — CID 71179513

IUPAC(4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
SMILESC[C@@H]1C(CO)OC(n2cc(S(C)(C)C)c3c(N)ncnc32)C1(C)O
InChIInChI=1S/C16H26N4O3S/c1-9-10(7-21)23-15(16(9,2)22)20-6-11(24(3,4)5)12-13(17)18-8-19-14(12)20/h6,8-10,15,21-22H,7H2,1-5H3,(H2,17,18,19)/t9-,10?,15?,16?/m1/s1
InChIKeyUNHRKPKXJPTENL-XPHFBZGGSA-N
MW354.48 g/mol
LogP1.34
Rot. Bonds3

About (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol

(4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol (PubChem CID 71179513) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol.

Molecular Properties

Compound Name(4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
PubChem CID71179513
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name(4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol
SMILESC[C@@H]1C(CO)OC(n2cc(S(C)(C)C)c3c(N)ncnc32)C1(C)O
InChIInChI=1S/C16H26N4O3S/c1-9-10(7-21)23-15(16(9,2)22)20-6-11(24(3,4)5)12-13(17)18-8-19-14(12)20/h6,8-10,15,21-22H,7H2,1-5H3,(H2,17,18,19)/t9-,10?,15?,16?/m1/s1
InChIKeyUNHRKPKXJPTENL-XPHFBZGGSA-N
XLogP1.34
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R)-2-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol;tungsten
CID 58645396
(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
(3R)-2-[4-amino-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58763896
(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
(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
4-amino-7-[(3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 58645414
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
N-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]formamide
CID 88577211
(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
4-amino-7-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 159093789

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The IUPAC name of (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol (CID 71179513) is (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)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-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The canonical SMILES for (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol is C[C@@H]1C(CO)OC(n2cc(S(C)(C)C)c3c(N)ncnc32)C1(C)O.
What is the InChIKey of (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
The InChIKey is UNHRKPKXJPTENL-XPHFBZGGSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-9-10(7-21)23-15(16(9,2)22)20-6-11(24(3,4)5)12-13(17)18-8-19-14(12)20/h6,8-10,15,21-22H,7H2,1-5H3,(H2,17,18,19)/t9-,10?,15?,16?/m1/s1.
What are the key properties of (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol?
(4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol has a molecular weight of 354.48 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-amino-5-(trimethyl-λ4-sulfanyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3,4-dimethyloxolan-3-ol is sourced from PubChem (CID 71179513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).