(2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

C21H20N4O4 — CID 10620521

IUPAC(2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccco3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H20N4O4/c1-12-17(26)18(27)21(29-12)25-10-14(15-8-5-9-28-15)16-19(22-11-23-20(16)25)24-13-6-3-2-4-7-13/h2-12,17-18,21,26-27H,1H3,(H,22,23,24)/t12-,17-,18-,21-/m1/s1
InChIKeySOQZQWGPTCHIQG-CNZTYRRKSA-N
MW392.42 g/mol
LogP3.07
Rot. Bonds4

About (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (PubChem CID 10620521) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
PubChem CID10620521
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cc(-c3ccco3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H20N4O4/c1-12-17(26)18(27)21(29-12)25-10-14(15-8-5-9-28-15)16-19(22-11-23-20(16)25)24-13-6-3-2-4-7-13/h2-12,17-18,21,26-27H,1H3,(H,22,23,24)/t12-,17-,18-,21-/m1/s1
InChIKeySOQZQWGPTCHIQG-CNZTYRRKSA-N
XLogP3.07
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol (CID 10620521) is (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cc(-c3ccco3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
The InChIKey is SOQZQWGPTCHIQG-CNZTYRRKSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12-17(26)18(27)21(29-12)25-10-14(15-8-5-9-28-15)16-19(22-11-23-20(16)25)24-13-6-3-2-4-7-13/h2-12,17-18,21,26-27H,1H3,(H,22,23,24)/t12-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol has a molecular weight of 392.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-anilino-5-(furan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 10620521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).