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

C18H18ClFN4O5 — CID 135307624

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18ClFN4O5/c1-28-23-16-9-4-5-24(17(9)22-7-21-16)18-14(27)13(26)15(29-18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-15,18,25-27H,1H3,(H,21,22,23)/t12-,13+,14-,15-,18-/m1/s1
InChIKeyIAKJMOBYLLVGKR-KQVLKZGSSA-N
MW424.82 g/mol
LogP1.55
Rot. Bonds5

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

(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 135307624) has the molecular formula C18H18ClFN4O5 and a molecular weight of 424.82 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID135307624
Molecular FormulaC18H18ClFN4O5
Molecular Weight424.82 g/mol
Exact Mass424.09
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H18ClFN4O5/c1-28-23-16-9-4-5-24(17(9)22-7-21-16)18-14(27)13(26)15(29-18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-15,18,25-27H,1H3,(H,21,22,23)/t12-,13+,14-,15-,18-/m1/s1
InChIKeyIAKJMOBYLLVGKR-KQVLKZGSSA-N
XLogP1.55
TPSA121.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 51.55
H-Bond Donors ≤ 54
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-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 135307624) is (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is CONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is IAKJMOBYLLVGKR-KQVLKZGSSA-N. The full InChI is InChI=1S/C18H18ClFN4O5/c1-28-23-16-9-4-5-24(17(9)22-7-21-16)18-14(27)13(26)15(29-18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-15,18,25-27H,1H3,(H,21,22,23)/t12-,13+,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 424.82 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 135307624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).