N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

C26H39N5O6Si — CID 135800161

IUPACN-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2n1cc(C#N)c2c(=O)[nH]c(NC(=O)C(C)(C)C)nc21
InChIInChI=1S/C26H39N5O6Si/c1-24(2,3)22(33)30-23-28-19-16(20(32)29-23)14(11-27)12-31(19)21-18-17(36-26(7,8)37-18)15(35-21)13-34-38(9,10)25(4,5)6/h12,15,17-18,21H,13H2,1-10H3,(H2,28,29,30,32,33)/t15-,17-,18-,21-/m1/s1
InChIKeyGXJCIOMUIULKPO-QTQZEZTPSA-N
MW545.71 g/mol
LogP4.02
Rot. Bonds5

About N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 135800161) has the molecular formula C26H39N5O6Si and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
PubChem CID135800161
Molecular FormulaC26H39N5O6Si
Molecular Weight545.71 g/mol
Exact Mass545.27
IUPAC NameN-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2n1cc(C#N)c2c(=O)[nH]c(NC(=O)C(C)(C)C)nc21
InChIInChI=1S/C26H39N5O6Si/c1-24(2,3)22(33)30-23-28-19-16(20(32)29-23)14(11-27)12-31(19)21-18-17(36-26(7,8)37-18)15(35-21)13-34-38(9,10)25(4,5)6/h12,15,17-18,21H,13H2,1-10H3,(H2,28,29,30,32,33)/t15-,17-,18-,21-/m1/s1
InChIKeyGXJCIOMUIULKPO-QTQZEZTPSA-N
XLogP4.02
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (CID 135800161) is N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2n1cc(C#N)c2c(=O)[nH]c(NC(=O)C(C)(C)C)nc21.
What is the InChIKey of N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The InChIKey is GXJCIOMUIULKPO-QTQZEZTPSA-N. The full InChI is InChI=1S/C26H39N5O6Si/c1-24(2,3)22(33)30-23-28-19-16(20(32)29-23)14(11-27)12-31(19)21-18-17(36-26(7,8)37-18)15(35-21)13-34-38(9,10)25(4,5)6/h12,15,17-18,21H,13H2,1-10H3,(H2,28,29,30,32,33)/t15-,17-,18-,21-/m1/s1.
What are the key properties of N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 545.71 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 135800161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).