(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol

C20H19ClFN3O4 — CID 122482802

IUPAC(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3cncnc31)O[C@@H]2[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H19ClFN3O4/c1-20(2)28-16-15(14(26)10-3-4-12(21)13(22)7-10)27-19(17(16)29-20)25-6-5-11-8-23-9-24-18(11)25/h3-9,14-17,19,26H,1-2H3/t14-,15+,16+,17+,19+/m0/s1
InChIKeyWNOZMDUNAZZZBU-SEFVSHJNSA-N
MW419.84 g/mol
LogP3.37
Rot. Bonds3

About (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol

(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol (PubChem CID 122482802) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol.

Molecular Properties

Compound Name(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol
PubChem CID122482802
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC Name(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3cncnc31)O[C@@H]2[C@@H](O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H19ClFN3O4/c1-20(2)28-16-15(14(26)10-3-4-12(21)13(22)7-10)27-19(17(16)29-20)25-6-5-11-8-23-9-24-18(11)25/h3-9,14-17,19,26H,1-2H3/t14-,15+,16+,17+,19+/m0/s1
InChIKeyWNOZMDUNAZZZBU-SEFVSHJNSA-N
XLogP3.37
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol?
The IUPAC name of (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol (CID 122482802) is (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol.
What is the SMILES notation for (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol?
The canonical SMILES for (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3cncnc31)O[C@@H]2[C@@H](O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol?
The InChIKey is WNOZMDUNAZZZBU-SEFVSHJNSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c1-20(2)28-16-15(14(26)10-3-4-12(21)13(22)7-10)27-19(17(16)29-20)25-6-5-11-8-23-9-24-18(11)25/h3-9,14-17,19,26H,1-2H3/t14-,15+,16+,17+,19+/m0/s1.
What are the key properties of (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol?
(S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol has a molecular weight of 419.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol is sourced from PubChem (CID 122482802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).