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

C12H13ClN4O2 — CID 118409897

IUPAC(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
SMILESC[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@@H]1C=O
InChIInChI=1S/C12H13ClN4O2/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
InChIKeyDELRBPNJPBBQLF-NBEYISGCSA-N
MW280.72 g/mol
LogP1.79
Rot. Bonds2

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

(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde (PubChem CID 118409897) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is (2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
PubChem CID118409897
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde
SMILESC[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@@H]1C=O
InChIInChI=1S/C12H13ClN4O2/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
InChIKeyDELRBPNJPBBQLF-NBEYISGCSA-N
XLogP1.79
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxolane-2-carbaldehyde
CID 131743808
(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
CID 131965804
(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 157139793
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 131965797
7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118490884
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-2-carbaldehyde
CID 145365126
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal
CID 143012505
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
7-[[(5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methoxy]quinolin-2-amine
CID 166942521

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The IUPAC name of (2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde (CID 118409897) is (2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The canonical SMILES for (2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde is C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@@H]1C=O.
What is the InChIKey of (2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
The InChIKey is DELRBPNJPBBQLF-NBEYISGCSA-N. The full InChI is InChI=1S/C12H13ClN4O2/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-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde?
(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde has a molecular weight of 280.72 g/mol, XLogP of 1.79, 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-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolane-2-carbaldehyde is sourced from PubChem (CID 118409897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).