(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C17H17ClFN5O4 — CID 135307567

IUPAC(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESNNc1ncnc2c1c(F)cn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClFN5O4/c18-8-3-1-7(2-4-8)11(25)14-12(26)13(27)17(28-14)24-5-9(19)10-15(23-20)21-6-22-16(10)24/h1-6,11-14,17,25-27H,20H2,(H,21,22,23)/t11?,12-,13+,14+,17+/m0/s1
InChIKeySOWWMZNHUAHSIN-OYDKQFGKSA-N
MW409.81 g/mol
LogP0.86
Rot. Bonds4

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

(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 135307567) has the molecular formula C17H17ClFN5O4 and a molecular weight of 409.81 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID135307567
Molecular FormulaC17H17ClFN5O4
Molecular Weight409.81 g/mol
Exact Mass409.10
IUPAC Name(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESNNc1ncnc2c1c(F)cn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17ClFN5O4/c18-8-3-1-7(2-4-8)11(25)14-12(26)13(27)17(28-14)24-5-9(19)10-15(23-20)21-6-22-16(10)24/h1-6,11-14,17,25-27H,20H2,(H,21,22,23)/t11?,12-,13+,14+,17+/m0/s1
InChIKeySOWWMZNHUAHSIN-OYDKQFGKSA-N
XLogP0.86
TPSA138.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307584
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(6-hydrazinylpurin-9-yl)oxolane-3,4-diol
CID 155175203
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[5-ethynyl-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307502
(2S,3S,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]oxolane-3,4-diol
CID 168792072
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
(2R,3S,4R,5R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-5-[6-(hydroxyamino)purin-9-yl]oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 135307595
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
(2R,3R,4S,5R)-2-(2-amino-5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 122482724
[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 135318277
O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
CID 142419840
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 135307567) is (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is NNc1ncnc2c1c(F)cn2[C@@H]1O[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is SOWWMZNHUAHSIN-OYDKQFGKSA-N. The full InChI is InChI=1S/C17H17ClFN5O4/c18-8-3-1-7(2-4-8)11(25)14-12(26)13(27)17(28-14)24-5-9(19)10-15(23-20)21-6-22-16(10)24/h1-6,11-14,17,25-27H,20H2,(H,21,22,23)/t11?,12-,13+,14+,17+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 409.81 g/mol, XLogP of 0.86, 4 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-chlorophenyl)-hydroxymethyl]-5-(5-fluoro-4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 135307567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).