[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane

C20H32N4O3Si — CID 20624737

IUPAC[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1c[nH]c2cncnc12
InChIInChI=1S/C20H32N4O3Si/c1-19(2,3)28(6,7)25-10-14-17-18(27-20(4,5)26-17)16(24-14)12-8-22-13-9-21-11-23-15(12)13/h8-9,11,14,16-18,22,24H,10H2,1-7H3/t14-,16+,17-,18+/m1/s1
InChIKeyBATXPHRGWMHHKU-SPUZQDLCSA-N
MW404.59 g/mol
LogP3.51
Rot. Bonds4

About [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane

[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 20624737) has the molecular formula C20H32N4O3Si and a molecular weight of 404.59 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID20624737
Molecular FormulaC20H32N4O3Si
Molecular Weight404.59 g/mol
Exact Mass404.22
IUPAC Name[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1c[nH]c2cncnc12
InChIInChI=1S/C20H32N4O3Si/c1-19(2,3)28(6,7)25-10-14-17-18(27-20(4,5)26-17)16(24-14)12-8-22-13-9-21-11-23-15(12)13/h8-9,11,14,16-18,22,24H,10H2,1-7H3/t14-,16+,17-,18+/m1/s1
InChIKeyBATXPHRGWMHHKU-SPUZQDLCSA-N
XLogP3.51
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane (CID 20624737) is [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1c[nH]c2cncnc12.
What is the InChIKey of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is BATXPHRGWMHHKU-SPUZQDLCSA-N. The full InChI is InChI=1S/C20H32N4O3Si/c1-19(2,3)28(6,7)25-10-14-17-18(27-20(4,5)26-17)16(24-14)12-8-22-13-9-21-11-23-15(12)13/h8-9,11,14,16-18,22,24H,10H2,1-7H3/t14-,16+,17-,18+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane?
[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 404.59 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-(5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 20624737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).