(2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C12H15BrN4O4 — CID 3011899

IUPAC(2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c2c(N)ncnc21
InChIInChI=1S/C12H15BrN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKeyVPEILSWERRTWPR-YUTYNTIBSA-N
MW359.18 g/mol
LogP-0.22
Rot. Bonds2

About (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 3011899) has the molecular formula C12H15BrN4O4 and a molecular weight of 359.18 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID3011899
Molecular FormulaC12H15BrN4O4
Molecular Weight359.18 g/mol
Exact Mass358.03
IUPAC Name(2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c2c(N)ncnc21
InChIInChI=1S/C12H15BrN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKeyVPEILSWERRTWPR-YUTYNTIBSA-N
XLogP-0.22
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 3011899) is (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is VPEILSWERRTWPR-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H15BrN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 359.18 g/mol, XLogP of -0.22, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 3011899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).