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

C44H52Cl2N10O8 — CID 171394431

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/2C22H26ClN5O4/c1-21(2,3)31-19(29)28(20(30)32-22(4,5)6)18-25-16(23)15-17(26-18)24-13-27(15)12-14-10-8-7-9-11-14;1-21(2,3)31-19(29)28(20(30)32-22(4,5)6)18-25-16(23)15-17(26-18)27(13-24-15)12-14-10-8-7-9-11-14/h2*7-11,13H,12H2,1-6H3
InChIKeyDTUUXJUWXBLULU-UHFFFAOYSA-N
MW919.87 g/mol
LogP10.41
Rot. Bonds6

About 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

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 (PubChem CID 171394431) has the molecular formula C44H52Cl2N10O8 and a molecular weight of 919.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171394431
Molecular FormulaC44H52Cl2N10O8
Molecular Weight919.87 g/mol
Exact Mass918.33
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/2C22H26ClN5O4/c1-21(2,3)31-19(29)28(20(30)32-22(4,5)6)18-25-16(23)15-17(26-18)24-13-27(15)12-14-10-8-7-9-11-14;1-21(2,3)31-19(29)28(20(30)32-22(4,5)6)18-25-16(23)15-17(26-18)27(13-24-15)12-14-10-8-7-9-11-14/h2*7-11,13H,12H2,1-6H3
InChIKeyDTUUXJUWXBLULU-UHFFFAOYSA-N
XLogP10.41
TPSA198.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.87
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
CID 24879829
benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56950896
tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11993827
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
tert-butyl N-[4-chloro-7-[[4-(3-methoxyphenyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142750878
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
CID 87838666
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
CID 161477758
(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone
CID 166453691
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-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2c(ncn2Cc2ccccc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 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?
The InChIKey is DTUUXJUWXBLULU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26ClN5O4/c1-21(2,3)31-19(29)28(20(30)32-22(4,5)6)18-25-16(23)15-17(26-18)24-13-27(15)12-14-10-8-7-9-11-14;1-21(2,3)31-19(29)28(20(30)32-22(4,5)6)18-25-16(23)15-17(26-18)27(13-24-15)12-14-10-8-7-9-11-14/h2*7-11,13H,12H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 919.87 g/mol, XLogP of 10.41, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171394431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).