(3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone

C18H15F2N3O4 — CID 122482628

IUPAC(3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H15F2N3O4/c1-8-10-4-5-23(17(10)22-7-21-8)18-15(26)14(25)16(27-18)13(24)9-2-3-11(19)12(20)6-9/h2-7,14-16,18,25-26H,1H3/t14-,15+,16+,18+/m0/s1
InChIKeyULNFRQAFBNNIHN-BVIKNXMNSA-N
MW375.33 g/mol
LogP1.52
Rot. Bonds3

About (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone

(3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone (PubChem CID 122482628) has the molecular formula C18H15F2N3O4 and a molecular weight of 375.33 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone
PubChem CID122482628
Molecular FormulaC18H15F2N3O4
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name(3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H15F2N3O4/c1-8-10-4-5-23(17(10)22-7-21-8)18-15(26)14(25)16(27-18)13(24)9-2-3-11(19)12(20)6-9/h2-7,14-16,18,25-26H,1H3/t14-,15+,16+,18+/m0/s1
InChIKeyULNFRQAFBNNIHN-BVIKNXMNSA-N
XLogP1.52
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone (CID 122482628) is (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone is Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone?
The InChIKey is ULNFRQAFBNNIHN-BVIKNXMNSA-N. The full InChI is InChI=1S/C18H15F2N3O4/c1-8-10-4-5-23(17(10)22-7-21-8)18-15(26)14(25)16(27-18)13(24)9-2-3-11(19)12(20)6-9/h2-7,14-16,18,25-26H,1H3/t14-,15+,16+,18+/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone?
(3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone has a molecular weight of 375.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanone is sourced from PubChem (CID 122482628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).