(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol

C18H18F2N4O4 — CID 161339467

IUPAC(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H]([C@H](O)c2cccc(F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H18F2N4O4/c1-18(27)13(26)17(24-6-5-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-3-2-4-10(19)11(8)20/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1
InChIKeyVMLZYSYTHLJPNC-FOOXYVKASA-N
MW392.36 g/mol
LogP1.03
Rot. Bonds3

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol (PubChem CID 161339467) has the molecular formula C18H18F2N4O4 and a molecular weight of 392.36 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
PubChem CID161339467
Molecular FormulaC18H18F2N4O4
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H]([C@H](O)c2cccc(F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C18H18F2N4O4/c1-18(27)13(26)17(24-6-5-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-3-2-4-10(19)11(8)20/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1
InChIKeyVMLZYSYTHLJPNC-FOOXYVKASA-N
XLogP1.03
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol (CID 161339467) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@@H]([C@H](O)c2cccc(F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
The InChIKey is VMLZYSYTHLJPNC-FOOXYVKASA-N. The full InChI is InChI=1S/C18H18F2N4O4/c1-18(27)13(26)17(24-6-5-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-3-2-4-10(19)11(8)20/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol has a molecular weight of 392.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(2,3-difluorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol is sourced from PubChem (CID 161339467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).