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

C19H20FN3O5 — CID 122496930

IUPAC(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCOc1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)ccc1F
InChIInChI=1S/C19H20FN3O5/c1-9-11-5-6-23(18(11)22-8-21-9)19-16(26)15(25)17(28-19)14(24)10-3-4-12(20)13(7-10)27-2/h3-8,14-17,19,24-26H,1-2H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyFNLLHANIAAGVKP-FSNPWBFUSA-N
MW389.38 g/mol
LogP1.24
Rot. Bonds4

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

(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496930) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID122496930
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCOc1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)ccc1F
InChIInChI=1S/C19H20FN3O5/c1-9-11-5-6-23(18(11)22-8-21-9)19-16(26)15(25)17(28-19)14(24)10-3-4-12(20)13(7-10)27-2/h3-8,14-17,19,24-26H,1-2H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyFNLLHANIAAGVKP-FSNPWBFUSA-N
XLogP1.24
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496930) is (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is COc1cc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(C)ncnc43)[C@H](O)[C@@H]2O)ccc1F.
What is the InChIKey of (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is FNLLHANIAAGVKP-FSNPWBFUSA-N. The full InChI is InChI=1S/C19H20FN3O5/c1-9-11-5-6-23(18(11)22-8-21-9)19-16(26)15(25)17(28-19)14(24)10-3-4-12(20)13(7-10)27-2/h3-8,14-17,19,24-26H,1-2H3/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 389.38 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(R)-(4-fluoro-3-methoxyphenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).