tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C50H76Cl2N10O10 — CID 172642433

IUPACtert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCC1OC(n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C(C)C(C)C1C.CCC1OC(n2cnc3nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c32)C(C)C(C)C1C
InChIInChI=1S/2C25H38ClN5O5/c1-11-16-14(3)13(2)15(4)20(34-16)30-12-27-19-17(30)18(26)28-21(29-19)31(22(32)35-24(5,6)7)23(33)36-25(8,9)10;1-11-16-14(3)13(2)15(4)20(34-16)30-12-27-17-18(26)28-21(29-19(17)30)31(22(32)35-24(5,6)7)23(33)36-25(8,9)10/h2*12-16,20H,11H2,1-10H3
InChIKeyUTSHAUCNJLVQDO-UHFFFAOYSA-N
MW1048.12 g/mol
LogP12.74
Rot. Bonds6

About tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172642433) has the molecular formula C50H76Cl2N10O10 and a molecular weight of 1048.12 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172642433
Molecular FormulaC50H76Cl2N10O10
Molecular Weight1048.12 g/mol
Exact Mass1046.51
IUPAC Nametert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCC1OC(n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C(C)C(C)C1C.CCC1OC(n2cnc3nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c32)C(C)C(C)C1C
InChIInChI=1S/2C25H38ClN5O5/c1-11-16-14(3)13(2)15(4)20(34-16)30-12-27-19-17(30)18(26)28-21(29-19)31(22(32)35-24(5,6)7)23(33)36-25(8,9)10;1-11-16-14(3)13(2)15(4)20(34-16)30-12-27-17-18(26)28-21(29-19(17)30)31(22(32)35-24(5,6)7)23(33)36-25(8,9)10/h2*12-16,20H,11H2,1-10H3
InChIKeyUTSHAUCNJLVQDO-UHFFFAOYSA-N
XLogP12.74
TPSA217.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.12
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(7-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(9-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171394431
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
2-chloro-9-[(2R,4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purin-6-amine
CID 58049084
tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170391959
tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11993827
tert-butyl N-[9-[(2R,3R,4S,5S)-3-azido-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-chloropurin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134338156
tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate
CID 159569390
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
6-amino-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purine-2-diazonium
CID 59575455
9-[(2R,3R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-methyl-2-[2-(methylamino)ethyl]purin-6-amine
CID 59881601
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86727964
[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 90349254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172642433) is tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCC1OC(n2cnc3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)C(C)C(C)C1C.CCC1OC(n2cnc3nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)c32)C(C)C(C)C1C.
What is the InChIKey of tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UTSHAUCNJLVQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H38ClN5O5/c1-11-16-14(3)13(2)15(4)20(34-16)30-12-27-19-17(30)18(26)28-21(29-19)31(22(32)35-24(5,6)7)23(33)36-25(8,9)10;1-11-16-14(3)13(2)15(4)20(34-16)30-12-27-17-18(26)28-21(29-19(17)30)31(22(32)35-24(5,6)7)23(33)36-25(8,9)10/h2*12-16,20H,11H2,1-10H3.
What are the key properties of tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1048.12 g/mol, XLogP of 12.74, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172642433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).