(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

C13H16ClN5O5 — CID 11952596

IUPAC(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
SMILESC[C@@]1(Cl)[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=N/O)c2c(NO)ncnc21
InChIInChI=1S/C13H16ClN5O5/c1-13(14)9(21)7(4-20)24-12(13)19-3-6(2-17-22)8-10(18-23)15-5-16-11(8)19/h2-3,5,7,9,12,20-23H,4H2,1H3,(H,15,16,18)/b17-2+/t7-,9-,12-,13-/m1/s1
InChIKeyYOMGFJURDHWKJQ-NZVPARHASA-N
MW357.75 g/mol
LogP0.29
Rot. Bonds4

About (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

(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 (PubChem CID 11952596) has the molecular formula C13H16ClN5O5 and a molecular weight of 357.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11952596
Molecular FormulaC13H16ClN5O5
Molecular Weight357.75 g/mol
Exact Mass357.08
IUPAC Name(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
SMILESC[C@@]1(Cl)[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=N/O)c2c(NO)ncnc21
InChIInChI=1S/C13H16ClN5O5/c1-13(14)9(21)7(4-20)24-12(13)19-3-6(2-17-22)8-10(18-23)15-5-16-11(8)19/h2-3,5,7,9,12,20-23H,4H2,1H3,(H,15,16,18)/b17-2+/t7-,9-,12-,13-/m1/s1
InChIKeyYOMGFJURDHWKJQ-NZVPARHASA-N
XLogP0.29
TPSA145.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(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-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
(3R)-2-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162302728
2-[4-(hydroxyamino)-5-[(E)-2-methoxyethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 21040822
[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
(3R,4R,5R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 91193284
(3R)-2-[5-ethynyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58681709
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-[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
2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol
CID 89244680

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(Cl)[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=N/O)c2c(NO)ncnc21.
What is the InChIKey of (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?
The InChIKey is YOMGFJURDHWKJQ-NZVPARHASA-N. The full InChI is InChI=1S/C13H16ClN5O5/c1-13(14)9(21)7(4-20)24-12(13)19-3-6(2-17-22)8-10(18-23)15-5-16-11(8)19/h2-3,5,7,9,12,20-23H,4H2,1H3,(H,15,16,18)/b17-2+/t7-,9-,12-,13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.75 g/mol, XLogP of 0.29, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11952596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).