5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one

C18H29N5O5Si — CID 137329881

IUPAC5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one
SMILESCC(C)(C)OC[C@H]1OC(n2c3nc4nc([nH]c4c2=O)[SiH2]N3)[C@@H](O)[C@@H]1OC(C)(C)C
InChIInChI=1S/C18H29N5O5Si/c1-17(2,3)26-7-8-11(28-18(4,5)6)10(24)14(27-8)23-13(25)9-12-20-15(23)22-29-16(19-9)21-12/h8,10-11,14,24H,7,29H2,1-6H3,(H,19,21)(H,20,22)/t8-,10+,11-,14?/m1/s1
InChIKeyDHWVGWBSJUVILF-XLAISSFRSA-N
MW423.55 g/mol
LogP-0.49
Rot. Bonds4

About 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one

5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one (PubChem CID 137329881) has the molecular formula C18H29N5O5Si and a molecular weight of 423.55 g/mol. Its IUPAC name is 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one.

Molecular Properties

Compound Name5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one
PubChem CID137329881
Molecular FormulaC18H29N5O5Si
Molecular Weight423.55 g/mol
Exact Mass423.19
IUPAC Name5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one
SMILESCC(C)(C)OC[C@H]1OC(n2c3nc4nc([nH]c4c2=O)[SiH2]N3)[C@@H](O)[C@@H]1OC(C)(C)C
InChIInChI=1S/C18H29N5O5Si/c1-17(2,3)26-7-8-11(28-18(4,5)6)10(24)14(27-8)23-13(25)9-12-20-15(23)22-29-16(19-9)21-12/h8,10-11,14,24H,7,29H2,1-6H3,(H,19,21)(H,20,22)/t8-,10+,11-,14?/m1/s1
InChIKeyDHWVGWBSJUVILF-XLAISSFRSA-N
XLogP-0.49
TPSA123.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one?
The IUPAC name of 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one (CID 137329881) is 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one.
What is the SMILES notation for 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one?
The canonical SMILES for 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one is CC(C)(C)OC[C@H]1OC(n2c3nc4nc([nH]c4c2=O)[SiH2]N3)[C@@H](O)[C@@H]1OC(C)(C)C.
What is the InChIKey of 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one?
The InChIKey is DHWVGWBSJUVILF-XLAISSFRSA-N. The full InChI is InChI=1S/C18H29N5O5Si/c1-17(2,3)26-7-8-11(28-18(4,5)6)10(24)14(27-8)23-13(25)9-12-20-15(23)22-29-16(19-9)21-12/h8,10-11,14,24H,7,29H2,1-6H3,(H,19,21)(H,20,22)/t8-,10+,11-,14?/m1/s1.
What are the key properties of 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one?
5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one has a molecular weight of 423.55 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-2,5,7,9,11-pentaza-10-silatricyclo[4.3.2.03,8]undeca-1(9),3(8),6-trien-4-one is sourced from PubChem (CID 137329881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).