(2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C11H14N4O5 — CID 5270503

IUPAC(2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1/c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1O
InChIInChI=1S/C11H14N4O5/c12-9-5-1-2-14(10(5)13-4-15(9)19)11-8(18)7(17)6(3-16)20-11/h1-2,4,6-8,11-12,16-19H,3H2/b12-9-/t6-,7-,8-,11-/m1/s1
InChIKeyCRTDKRSLHMTRAU-UEOZKIFRSA-N
MW282.26 g/mol
LogP-1.83
Rot. Bonds2

About (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 5270503) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID5270503
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES[H]/N=c1/c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1O
InChIInChI=1S/C11H14N4O5/c12-9-5-1-2-14(10(5)13-4-15(9)19)11-8(18)7(17)6(3-16)20-11/h1-2,4,6-8,11-12,16-19H,3H2/b12-9-/t6-,7-,8-,11-/m1/s1
InChIKeyCRTDKRSLHMTRAU-UEOZKIFRSA-N
XLogP-1.83
TPSA136.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 170990893
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol
CID 91746290
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3S,5R)-2-(4-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 122412970
(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
(2R,3R,4S,5R)-2-(1-ethyl-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14825624
(2R,3R,4S,5R)-2-(1-hydroxy-6-imino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274365
(2R,3R,4S,5R)-2-(4-cyclopentylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 156832552
2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14221926
(3R,4S,5R)-2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875308

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 5270503) is (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is [H]/N=c1/c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CRTDKRSLHMTRAU-UEOZKIFRSA-N. The full InChI is InChI=1S/C11H14N4O5/c12-9-5-1-2-14(10(5)13-4-15(9)19)11-8(18)7(17)6(3-16)20-11/h1-2,4,6-8,11-12,16-19H,3H2/b12-9-/t6-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 282.26 g/mol, XLogP of -1.83, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3-hydroxy-4-iminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 5270503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).