(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

C16H20BrN5O3 — CID 163239323

IUPAC(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
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CC2CNC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20BrN5O3/c17-9-6-22(15-11(9)14(18)20-7-21-15)16-13(24)12(23)10(25-16)3-1-2-8-4-19-5-8/h1,3,6-8,10,12-13,16,19,23-24H,2,4-5H2,(H2,18,20,21)/b3-1+/t10-,12-,13-,16-/m1/s1
InChIKeyDSZUJZGHRPRNJW-YJAFBHFUSA-N
MW410.27 g/mol
LogP0.56
Rot. Bonds4

About (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

(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 (PubChem CID 163239323) has the molecular formula C16H20BrN5O3 and a molecular weight of 410.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163239323
Molecular FormulaC16H20BrN5O3
Molecular Weight410.27 g/mol
Exact Mass409.07
IUPAC Name(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
SMILESNc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CC2CNC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20BrN5O3/c17-9-6-22(15-11(9)14(18)20-7-21-15)16-13(24)12(23)10(25-16)3-1-2-8-4-19-5-8/h1,3,6-8,10,12-13,16,19,23-24H,2,4-5H2,(H2,18,20,21)/b3-1+/t10-,12-,13-,16-/m1/s1
InChIKeyDSZUJZGHRPRNJW-YJAFBHFUSA-N
XLogP0.56
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(E)-5-(3-fluoropiperidin-1-yl)pent-1-enyl]oxolane-3,4-diol
CID 163239334
(2R,3R,4S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 155745123
(4aR,6R,7R,7aS)-6-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 172675893
5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497
(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
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
CID 145263983
(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
(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
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoroethenyl]oxolane-3,4-diol
CID 46875931
(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
CID 89009736
(2R,3R,5S)-2-[4-amino-5-(4-ethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 138579691

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-[(E)-3-(azetidin-3-yl)prop-1-enyl]oxolane-3,4-diol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CC2CNC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is DSZUJZGHRPRNJW-YJAFBHFUSA-N. The full InChI is InChI=1S/C16H20BrN5O3/c17-9-6-22(15-11(9)14(18)20-7-21-15)16-13(24)12(23)10(25-16)3-1-2-8-4-19-5-8/h1,3,6-8,10,12-13,16,19,23-24H,2,4-5H2,(H2,18,20,21)/b3-1+/t10-,12-,13-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.27 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(E)-3-(azetidin-3-yl)prop-1-enyl]oxolane-3,4-diol is sourced from PubChem (CID 163239323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).