2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol

C21H24ClN3O5S — CID 139488455

IUPAC2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H24ClN3O5S/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3/t14?,15-,16-,17-,20-/m1/s1
InChIKeyQRCDYLYVEYPZQV-DBVHFHOUSA-N
MW465.96 g/mol
LogP3.14
Rot. Bonds5

About 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol

2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol (PubChem CID 139488455) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol
PubChem CID139488455
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H24ClN3O5S/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3/t14?,15-,16-,17-,20-/m1/s1
InChIKeyQRCDYLYVEYPZQV-DBVHFHOUSA-N
XLogP3.14
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(5-chloro-4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194597
(2R,3R,4S,5R)-2-(5-chloro-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626852
US10428104, Example 11
CID 122496932
US10428104, Example 104
CID 122497036
US10428104, Example 105
CID 122497038
US11220524, Example 21-C
CID 154029246
US10428104, Example 32
CID 122496954
US10711007, Example 89
CID 139488426
US10711007, Example 90
CID 139488431
US10711007, Example 91
CID 139488556
US10428104, Example 33
CID 122496949
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-difluorophenyl)methanol
CID 122482629

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol?
The IUPAC name of 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol (CID 139488455) is 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol.
What is the SMILES notation for 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol?
The canonical SMILES for 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol is Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol?
The InChIKey is QRCDYLYVEYPZQV-DBVHFHOUSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3/t14?,15-,16-,17-,20-/m1/s1.
What are the key properties of 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol?
2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol has a molecular weight of 465.96 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol is sourced from PubChem (CID 139488455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).