(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol

C18H17ClFN3O5 — CID 172972606

IUPAC(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol
SMILESO/N=C1/N=CCc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17ClFN3O5/c19-10-7-8(1-2-11(10)20)13(24)16-14(25)15(26)18(28-16)23-6-4-9-12(23)3-5-21-17(9)22-27/h1-2,4-7,13-16,18,24-27H,3H2/b22-17+/t13-,14+,15-,16-,18-/m1/s1
InChIKeyIDDXHFPPPHRDFA-IYSYYZFPSA-N
MW409.80 g/mol
LogP1.40
Rot. Bonds3

About (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol (PubChem CID 172972606) has the molecular formula C18H17ClFN3O5 and a molecular weight of 409.80 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol
PubChem CID172972606
Molecular FormulaC18H17ClFN3O5
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol
SMILESO/N=C1/N=CCc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H17ClFN3O5/c19-10-7-8(1-2-11(10)20)13(24)16-14(25)15(26)18(28-16)23-6-4-9-12(23)3-5-21-17(9)22-27/h1-2,4-7,13-16,18,24-27H,3H2/b22-17+/t13-,14+,15-,16-,18-/m1/s1
InChIKeyIDDXHFPPPHRDFA-IYSYYZFPSA-N
XLogP1.40
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol (CID 172972606) is (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol is O/N=C1/N=CCc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol?
The InChIKey is IDDXHFPPPHRDFA-IYSYYZFPSA-N. The full InChI is InChI=1S/C18H17ClFN3O5/c19-10-7-8(1-2-11(10)20)13(24)16-14(25)15(26)18(28-16)23-6-4-9-12(23)3-5-21-17(9)22-27/h1-2,4-7,13-16,18,24-27H,3H2/b22-17+/t13-,14+,15-,16-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol has a molecular weight of 409.80 g/mol, XLogP of 1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 172972606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).