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

C17H16ClFN4O5 — CID 135307604

IUPAC(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESONc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClFN4O5/c18-9-5-7(1-2-10(9)19)11(24)14-12(25)13(26)17(28-14)23-4-3-8-15(22-27)20-6-21-16(8)23/h1-6,11-14,17,24-27H,(H,20,21,22)/t11?,12-,13+,14+,17+/m0/s1
InChIKeySYQNLTRPVHTWDK-OYDKQFGKSA-N
MW410.79 g/mol
LogP1.38
Rot. Bonds4

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

(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 135307604) has the molecular formula C17H16ClFN4O5 and a molecular weight of 410.79 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID135307604
Molecular FormulaC17H16ClFN4O5
Molecular Weight410.79 g/mol
Exact Mass410.08
IUPAC Name(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESONc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClFN4O5/c18-9-5-7(1-2-10(9)19)11(24)14-12(25)13(26)17(28-14)23-4-3-8-15(22-27)20-6-21-16(8)23/h1-6,11-14,17,24-27H,(H,20,21,22)/t11?,12-,13+,14+,17+/m0/s1
InChIKeySYQNLTRPVHTWDK-OYDKQFGKSA-N
XLogP1.38
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is ONc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is SYQNLTRPVHTWDK-OYDKQFGKSA-N. The full InChI is InChI=1S/C17H16ClFN4O5/c18-9-5-7(1-2-10(9)19)11(24)14-12(25)13(26)17(28-14)23-4-3-8-15(22-27)20-6-21-16(8)23/h1-6,11-14,17,24-27H,(H,20,21,22)/t11?,12-,13+,14+,17+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 410.79 g/mol, XLogP of 1.38, 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-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 135307604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).