(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol

C19H19BrN8O4 — CID 166632717

IUPAC(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol
SMILESCNc1ccc2cnc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2n1
InChIInChI=1S/C19H19BrN8O4/c1-22-11-3-2-8-4-23-19(27-16(8)26-11)31-6-10-13(29)14(30)18(32-10)28-5-9(20)12-15(21)24-7-25-17(12)28/h2-5,7,10,13-14,18,29-30H,6H2,1H3,(H2,21,24,25)(H,22,23,26,27)/t10-,13-,14-,18-/m1/s1
InChIKeyWDLVCCRUYFRJLR-OXQGGJHDSA-N
MW503.32 g/mol
LogP0.85
Rot. Bonds5

About (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol (PubChem CID 166632717) has the molecular formula C19H19BrN8O4 and a molecular weight of 503.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol
PubChem CID166632717
Molecular FormulaC19H19BrN8O4
Molecular Weight503.32 g/mol
Exact Mass502.07
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol
SMILESCNc1ccc2cnc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2n1
InChIInChI=1S/C19H19BrN8O4/c1-22-11-3-2-8-4-23-19(27-16(8)26-11)31-6-10-13(29)14(30)18(32-10)28-5-9(20)12-15(21)24-7-25-17(12)28/h2-5,7,10,13-14,18,29-30H,6H2,1H3,(H2,21,24,25)(H,22,23,26,27)/t10-,13-,14-,18-/m1/s1
InChIKeyWDLVCCRUYFRJLR-OXQGGJHDSA-N
XLogP0.85
TPSA166.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.32
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(2-aminoquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 166627257
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
1-[4-amino-7-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
CID 164570044
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-[(dimethylamino)methyl]phenoxy]methyl]-4-fluorooxolan-3-ol
CID 166636006
[(2R,3S,4R,5S)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 52940215
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 53252934
(2R,3R,4S,5S)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol
CID 10949191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
disodium;[(2R,3S,4R,5R)-5-[4-amino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 122653853
(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-3-(azetidin-3-yl)prop-1-enyl]oxolane-3,4-diol
CID 163239323
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 175677675

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol (CID 166632717) is (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol is CNc1ccc2cnc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2n1.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol?
The InChIKey is WDLVCCRUYFRJLR-OXQGGJHDSA-N. The full InChI is InChI=1S/C19H19BrN8O4/c1-22-11-3-2-8-4-23-19(27-16(8)26-11)31-6-10-13(29)14(30)18(32-10)28-5-9(20)12-15(21)24-7-25-17(12)28/h2-5,7,10,13-14,18,29-30H,6H2,1H3,(H2,21,24,25)(H,22,23,26,27)/t10-,13-,14-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol has a molecular weight of 503.32 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[7-(methylamino)pyrido[2,3-d]pyrimidin-2-yl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 166632717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).