[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate

C32H51N7O7Si2 — CID 57395256

IUPAC[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H51N7O7Si2/c1-31(2,3)47(9,10)45-24-22(17-43-30(41)33-7)44-28(25(24)46-48(11,12)32(4,5)6)39-19-36-23-26(34-18-35-27(23)39)38-29(40)37-20-13-15-21(42-8)16-14-20/h13-16,18-19,22,24-25,28H,17H2,1-12H3,(H,33,41)(H2,34,35,37,38,40)/t22-,24-,25-,28-/m1/s1
InChIKeyJERNWCJZAGFOSI-ZYWWQZICSA-N
MW701.97 g/mol
LogP6.51
Rot. Bonds10

About [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate

[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate (PubChem CID 57395256) has the molecular formula C32H51N7O7Si2 and a molecular weight of 701.97 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
PubChem CID57395256
Molecular FormulaC32H51N7O7Si2
Molecular Weight701.97 g/mol
Exact Mass701.34
IUPAC Name[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H51N7O7Si2/c1-31(2,3)47(9,10)45-24-22(17-43-30(41)33-7)44-28(25(24)46-48(11,12)32(4,5)6)39-19-36-23-26(34-18-35-27(23)39)38-29(40)37-20-13-15-21(42-8)16-14-20/h13-16,18-19,22,24-25,28H,17H2,1-12H3,(H,33,41)(H2,34,35,37,38,40)/t22-,24-,25-,28-/m1/s1
InChIKeyJERNWCJZAGFOSI-ZYWWQZICSA-N
XLogP6.51
TPSA159.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.97
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate (CID 57395256) is [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate is CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?
The InChIKey is JERNWCJZAGFOSI-ZYWWQZICSA-N. The full InChI is InChI=1S/C32H51N7O7Si2/c1-31(2,3)47(9,10)45-24-22(17-43-30(41)33-7)44-28(25(24)46-48(11,12)32(4,5)6)39-19-36-23-26(34-18-35-27(23)39)38-29(40)37-20-13-15-21(42-8)16-14-20/h13-16,18-19,22,24-25,28H,17H2,1-12H3,(H,33,41)(H2,34,35,37,38,40)/t22-,24-,25-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate?
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate has a molecular weight of 701.97 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[(4-methoxyphenyl)carbamoylamino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 57395256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).