(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

C18H20FN5O4 — CID 18396051

IUPAC(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(F)c4)nc(C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20FN5O4/c1-9-21-16(23-11-5-3-4-10(19)6-11)13-17(22-9)24(8-20-13)18-15(26)14(25)12(28-18)7-27-2/h3-6,8,12,14-15,18,25-26H,7H2,1-2H3,(H,21,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeyLXCGDBZQTJJQSI-SCFUHWHPSA-N
MW389.39 g/mol
LogP1.28
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 18396051) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID18396051
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(F)c4)nc(C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20FN5O4/c1-9-21-16(23-11-5-3-4-10(19)6-11)13-17(22-9)24(8-20-13)18-15(26)14(25)12(28-18)7-27-2/h3-6,8,12,14-15,18,25-26H,7H2,1-2H3,(H,21,22,23)/t12-,14-,15-,18-/m1/s1
InChIKeyLXCGDBZQTJJQSI-SCFUHWHPSA-N
XLogP1.28
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (CID 18396051) is (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is COC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(F)c4)nc(C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is LXCGDBZQTJJQSI-SCFUHWHPSA-N. The full InChI is InChI=1S/C18H20FN5O4/c1-9-21-16(23-11-5-3-4-10(19)6-11)13-17(22-9)24(8-20-13)18-15(26)14(25)12(28-18)7-27-2/h3-6,8,12,14-15,18,25-26H,7H2,1-2H3,(H,21,22,23)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 389.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(3-fluoroanilino)-2-methylpurin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 18396051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).