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

C20H19FN4O5 — CID 11553411

IUPAC(2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-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]1n1cc(C#Cc2ccc(F)cc2)c2c(NO)ncnc21
InChIInChI=1S/C20H19FN4O5/c1-20(28)16(27)14(9-26)30-19(20)25-8-12(5-2-11-3-6-13(21)7-4-11)15-17(24-29)22-10-23-18(15)25/h3-4,6-8,10,14,16,19,26-29H,9H2,1H3,(H,22,23,24)/t14-,16-,19-,20-/m1/s1
InChIKeyLYOKRWBDIVAZAD-BGRCLHOASA-N
MW414.39 g/mol
LogP0.77
Rot. Bonds3

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

(2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 11553411) has the molecular formula C20H19FN4O5 and a molecular weight of 414.39 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID11553411
Molecular FormulaC20H19FN4O5
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name(2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-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]1n1cc(C#Cc2ccc(F)cc2)c2c(NO)ncnc21
InChIInChI=1S/C20H19FN4O5/c1-20(28)16(27)14(9-26)30-19(20)25-8-12(5-2-11-3-6-13(21)7-4-11)15-17(24-29)22-10-23-18(15)25/h3-4,6-8,10,14,16,19,26-29H,9H2,1H3,(H,22,23,24)/t14-,16-,19-,20-/m1/s1
InChIKeyLYOKRWBDIVAZAD-BGRCLHOASA-N
XLogP0.77
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Related Compounds

(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
3-[7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
CID 11588623
3-[7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoic acid
CID 21040844
(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
(3S,4R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162168079
(3R)-2-[4-amino-5-[2-(4-methoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58759382
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
2-[4-(hydroxyamino)-5-[(E)-2-methoxyethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 21040822
(3R)-2-[4-(hydroxyamino)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127682
(2R,3R,4R,5R)-2-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 15956205
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 11553411) is (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-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]1n1cc(C#Cc2ccc(F)cc2)c2c(NO)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is LYOKRWBDIVAZAD-BGRCLHOASA-N. The full InChI is InChI=1S/C20H19FN4O5/c1-20(28)16(27)14(9-26)30-19(20)25-8-12(5-2-11-3-6-13(21)7-4-11)15-17(24-29)22-10-23-18(15)25/h3-4,6-8,10,14,16,19,26-29H,9H2,1H3,(H,22,23,24)/t14-,16-,19-,20-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 414.39 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,3R,4R,5R)-2-[5-[2-(4-fluorophenyl)ethynyl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 11553411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).