tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate

C31H33ClN6O8S — CID 126666373

IUPACtert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC2(COS(=O)(=O)C2)[C@H]1OCc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN6O8S/c1-30(2,3)46-29(40)33-13-22-24(43-14-19-9-11-21(32)12-10-19)31(15-44-47(41,42)16-31)45-28(22)38-18-36-23-25(34-17-35-26(23)38)37-27(39)20-7-5-4-6-8-20/h4-12,17-18,22,24,28H,13-16H2,1-3H3,(H,33,40)(H,34,35,37,39)/t22-,24+,28-,31?/m1/s1
InChIKeyCYUDAWOJROAEPE-GYJVCEMUSA-N
MW685.16 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate

tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate (PubChem CID 126666373) has the molecular formula C31H33ClN6O8S and a molecular weight of 685.16 g/mol. Its IUPAC name is tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate
PubChem CID126666373
Molecular FormulaC31H33ClN6O8S
Molecular Weight685.16 g/mol
Exact Mass684.18
IUPAC Nametert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC2(COS(=O)(=O)C2)[C@H]1OCc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClN6O8S/c1-30(2,3)46-29(40)33-13-22-24(43-14-19-9-11-21(32)12-10-19)31(15-44-47(41,42)16-31)45-28(22)38-18-36-23-25(34-17-35-26(23)38)37-27(39)20-7-5-4-6-8-20/h4-12,17-18,22,24,28H,13-16H2,1-3H3,(H,33,40)(H,34,35,37,39)/t22-,24+,28-,31?/m1/s1
InChIKeyCYUDAWOJROAEPE-GYJVCEMUSA-N
XLogP4.09
TPSA172.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.16
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[[2-[(7R,8R,9R)-7-(2-amino-6-chloropurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]acetyl]amino]-3,3,3-trifluoropropanoate
CID 126666423
(1R,5R,7R,8S)-7-(6-benzamidopurin-9-yl)-5-(benzoyloxymethyl)-8-[(4-chlorophenyl)methoxy]-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 126666370
2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate
CID 102368719
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-6-(methylamino)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 87122339
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 130419101
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 172719203
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 102410891
[(2R,3R,4R,5S)-2-(6-benzamidopurin-9-yl)-4,5-bis(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 70364936
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate (CID 126666373) is tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC2(COS(=O)(=O)C2)[C@H]1OCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate?
The InChIKey is CYUDAWOJROAEPE-GYJVCEMUSA-N. The full InChI is InChI=1S/C31H33ClN6O8S/c1-30(2,3)46-29(40)33-13-22-24(43-14-19-9-11-21(32)12-10-19)31(15-44-47(41,42)16-31)45-28(22)38-18-36-23-25(34-17-35-26(23)38)37-27(39)20-7-5-4-6-8-20/h4-12,17-18,22,24,28H,13-16H2,1-3H3,(H,33,40)(H,34,35,37,39)/t22-,24+,28-,31?/m1/s1.
What are the key properties of tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate?
tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate has a molecular weight of 685.16 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate is sourced from PubChem (CID 126666373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).