(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C12H16N4O5 — CID 160652239

IUPAC(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(NO)ncnc21
InChIInChI=1S/C12H16N4O5/c1-12(19)8(18)7(4-17)21-11(12)16-3-2-6-9(15-20)13-5-14-10(6)16/h2-3,5,7-8,11,17-20H,4H2,1H3,(H,13,14,15)/t7-,8-,11-,12+/m1/s1
InChIKeyRKOOLHWGYDPCJQ-VNOQCFOKSA-N
MW296.28 g/mol
LogP-0.77
Rot. Bonds3

About (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 160652239) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID160652239
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(NO)ncnc21
InChIInChI=1S/C12H16N4O5/c1-12(19)8(18)7(4-17)21-11(12)16-3-2-6-9(15-20)13-5-14-10(6)16/h2-3,5,7-8,11,17-20H,4H2,1H3,(H,13,14,15)/t7-,8-,11-,12+/m1/s1
InChIKeyRKOOLHWGYDPCJQ-VNOQCFOKSA-N
XLogP-0.77
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 72562976
(2R,4R,5R)-2-[4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127357
(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
(3R)-2-[4-(hydroxyamino)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127682
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 89263098
(4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127309
(3R,4R)-2-[4-(hydroxyamino)-5-(1,3-oxazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59791421
2-[3-bromo-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 72562984
(2R,3R,4R,5R)-2-[4-(hydroxyamino)-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 11646837
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 160652239) is (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(NO)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is RKOOLHWGYDPCJQ-VNOQCFOKSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-12(19)8(18)7(4-17)21-11(12)16-3-2-6-9(15-20)13-5-14-10(6)16/h2-3,5,7-8,11,17-20H,4H2,1H3,(H,13,14,15)/t7-,8-,11-,12+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 296.28 g/mol, XLogP of -0.77, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 160652239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).