[7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid

C23H21FN4O8 — CID 122482687

IUPAC[7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid
SMILESCc1nc(N(C(=O)O)C(=O)O)nc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H21FN4O8/c1-10-13-8-9-27(18(13)26-20(25-10)28(21(30)31)22(32)33)19-17-16(35-23(2,3)36-17)15(34-19)14(29)11-4-6-12(24)7-5-11/h4-9,15-17,19H,1-3H3,(H,30,31)(H,32,33)/t15-,16-,17-,19-/m1/s1
InChIKeyHSRLYCFVJVKPHR-YWTNHNAXSA-N
MW500.44 g/mol
LogP3.34
Rot. Bonds4

About [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid

[7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid (PubChem CID 122482687) has the molecular formula C23H21FN4O8 and a molecular weight of 500.44 g/mol. Its IUPAC name is [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid
PubChem CID122482687
Molecular FormulaC23H21FN4O8
Molecular Weight500.44 g/mol
Exact Mass500.13
IUPAC Name[7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid
SMILESCc1nc(N(C(=O)O)C(=O)O)nc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H21FN4O8/c1-10-13-8-9-27(18(13)26-20(25-10)28(21(30)31)22(32)33)19-17-16(35-23(2,3)36-17)15(34-19)14(29)11-4-6-12(24)7-5-11/h4-9,15-17,19H,1-3H3,(H,30,31)(H,32,33)/t15-,16-,17-,19-/m1/s1
InChIKeyHSRLYCFVJVKPHR-YWTNHNAXSA-N
XLogP3.34
TPSA153.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid?
The IUPAC name of [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid (CID 122482687) is [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid is Cc1nc(N(C(=O)O)C(=O)O)nc2c1ccn2[C@@H]1O[C@H](C(=O)c2ccc(F)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid?
The InChIKey is HSRLYCFVJVKPHR-YWTNHNAXSA-N. The full InChI is InChI=1S/C23H21FN4O8/c1-10-13-8-9-27(18(13)26-20(25-10)28(21(30)31)22(32)33)19-17-16(35-23(2,3)36-17)15(34-19)14(29)11-4-6-12(24)7-5-11/h4-9,15-17,19H,1-3H3,(H,30,31)(H,32,33)/t15-,16-,17-,19-/m1/s1.
What are the key properties of [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid?
[7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid has a molecular weight of 500.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3aR,4R,6S,6aS)-6-(4-fluorobenzoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 122482687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).