N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide

C15H17ClN4O5 — CID 11952599

IUPACN-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1c(C=O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)Cl
InChIInChI=1S/C15H17ClN4O5/c1-7(23)19-12-10-8(4-21)3-20(13(10)18-6-17-12)14-15(2,16)11(24)9(5-22)25-14/h3-4,6,9,11,14,22,24H,5H2,1-2H3,(H,17,18,19,23)/t9-,11-,14-,15-/m1/s1
InChIKeyOZYXOBQDEJOQJN-NZQZLILVSA-N
MW368.78 g/mol
LogP0.45
Rot. Bonds4

About N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide

N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide (PubChem CID 11952599) has the molecular formula C15H17ClN4O5 and a molecular weight of 368.78 g/mol. Its IUPAC name is N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
PubChem CID11952599
Molecular FormulaC15H17ClN4O5
Molecular Weight368.78 g/mol
Exact Mass368.09
IUPAC NameN-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1c(C=O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)Cl
InChIInChI=1S/C15H17ClN4O5/c1-7(23)19-12-10-8(4-21)3-20(13(10)18-6-17-12)14-15(2,16)11(24)9(5-22)25-14/h3-4,6,9,11,14,22,24H,5H2,1-2H3,(H,17,18,19,23)/t9-,11-,14-,15-/m1/s1
InChIKeyOZYXOBQDEJOQJN-NZQZLILVSA-N
XLogP0.45
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953120
N-[7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 58732340
N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953169
(2R,3R,4R,5R)-4-chloro-5-[4-(hydroxyamino)-5-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 11952596
N-[7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-(diazenylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 91091382
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732372
7-[(3R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 58681673
(4R,5R)-4-chloro-5-[4-(ethoxyamino)-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732381
[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid
CID 58732373
N-[7-[(2R,3R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-3-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 71088754
(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732348

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide (CID 11952599) is N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide is CC(=O)Nc1ncnc2c1c(C=O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)Cl.
What is the InChIKey of N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is OZYXOBQDEJOQJN-NZQZLILVSA-N. The full InChI is InChI=1S/C15H17ClN4O5/c1-7(23)19-12-10-8(4-21)3-20(13(10)18-6-17-12)14-15(2,16)11(24)9(5-22)25-14/h3-4,6,9,11,14,22,24H,5H2,1-2H3,(H,17,18,19,23)/t9-,11-,14-,15-/m1/s1.
What are the key properties of N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 368.78 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 11952599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).