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

C12H13BrN4O2 — CID 118409891

IUPAC(2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
SMILESC[C@H]1C[C@H](n2cc(Br)c3c(N)ncnc32)O[C@@H]1C=O
InChIInChI=1S/C12H13BrN4O2/c1-6-2-9(19-8(6)4-18)17-3-7(13)10-11(14)15-5-16-12(10)17/h3-6,8-9H,2H2,1H3,(H2,14,15,16)/t6-,8+,9+/m0/s1
InChIKeyOKCLDPGTJHEUGM-NBEYISGCSA-N
MW325.17 g/mol
LogP1.90
Rot. Bonds2

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

(2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde (PubChem CID 118409891) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
PubChem CID118409891
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name(2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
SMILESC[C@H]1C[C@H](n2cc(Br)c3c(N)ncnc32)O[C@@H]1C=O
InChIInChI=1S/C12H13BrN4O2/c1-6-2-9(19-8(6)4-18)17-3-7(13)10-11(14)15-5-16-12(10)17/h3-6,8-9H,2H2,1H3,(H2,14,15,16)/t6-,8+,9+/m0/s1
InChIKeyOKCLDPGTJHEUGM-NBEYISGCSA-N
XLogP1.90
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde (CID 118409891) is (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde is C[C@H]1C[C@H](n2cc(Br)c3c(N)ncnc32)O[C@@H]1C=O.
What is the InChIKey of (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The InChIKey is OKCLDPGTJHEUGM-NBEYISGCSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-6-2-9(19-8(6)4-18)17-3-7(13)10-11(14)15-5-16-12(10)17/h3-6,8-9H,2H2,1H3,(H2,14,15,16)/t6-,8+,9+/m0/s1.
What are the key properties of (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
(2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde has a molecular weight of 325.17 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde is sourced from PubChem (CID 118409891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).