tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate

C21H31BN6O9 — CID 139185900

IUPACtert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2C[B-]12OC(=O)C[N+]1(C)CC(=O)O2.O
InChIInChI=1S/C21H29BN6O8.H2O/c1-20(2,3)33-18(31)27(19(32)34-21(4,5)6)17-15-16(23-11-24-17)26(12-25-15)10-22-28(7,8-13(29)35-22)9-14(30)36-22;/h11-12H,8-10H2,1-7H3;1H2
InChIKeyYEHCZHTZSMMBON-UHFFFAOYSA-N
MW522.32 g/mol
LogP0.72
Rot. Bonds3

About tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate

tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate (PubChem CID 139185900) has the molecular formula C21H31BN6O9 and a molecular weight of 522.32 g/mol. Its IUPAC name is tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate.

Molecular Properties

Compound Nametert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate
PubChem CID139185900
Molecular FormulaC21H31BN6O9
Molecular Weight522.32 g/mol
Exact Mass522.22
IUPAC Nametert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2C[B-]12OC(=O)C[N+]1(C)CC(=O)O2.O
InChIInChI=1S/C21H29BN6O8.H2O/c1-20(2,3)33-18(31)27(19(32)34-21(4,5)6)17-15-16(23-11-24-17)26(12-25-15)10-22-28(7,8-13(29)35-22)9-14(30)36-22;/h11-12H,8-10H2,1-7H3;1H2
InChIKeyYEHCZHTZSMMBON-UHFFFAOYSA-N
XLogP0.72
TPSA183.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate with MolForge

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Related Compounds

tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712
tert-butyl N-[9-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141214551
tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144949246
methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
CID 130288074
tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58451192
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
CID 76789567
tert-butyl N-[9-[[2,3-dichloro-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166874037
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163885632
ethyl (1'S,3aR,4S)-6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-carboxylate
CID 164935162
tert-butyl N-[5-bromo-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171090811
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
tert-butyl N-[9-[(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156903592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate?
The IUPAC name of tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate (CID 139185900) is tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate.
What is the SMILES notation for tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate?
The canonical SMILES for tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2C[B-]12OC(=O)C[N+]1(C)CC(=O)O2.O.
What is the InChIKey of tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate?
The InChIKey is YEHCZHTZSMMBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN6O8.H2O/c1-20(2,3)33-18(31)27(19(32)34-21(4,5)6)17-15-16(23-11-24-17)26(12-25-15)10-22-28(7,8-13(29)35-22)9-14(30)36-22;/h11-12H,8-10H2,1-7H3;1H2.
What are the key properties of tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate?
tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate has a molecular weight of 522.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(5-methyl-3,7-dioxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate is sourced from PubChem (CID 139185900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).