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

C27H29Cl2F3N6O8S — CID 126666423

IUPACtert-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
SMILESCC(C)(C)OC(=O)C(NC(=O)C[C@H]1[C@H](n2cnc3c(Cl)nc(N)nc32)OC2(COS(=O)(=O)C2)[C@@H]1OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C27H29Cl2F3N6O8S/c1-25(2,3)46-23(40)18(27(30,31)32)35-16(39)8-15-19(43-9-13-4-6-14(28)7-5-13)26(10-44-47(41,42)11-26)45-22(15)38-12-34-17-20(29)36-24(33)37-21(17)38/h4-7,12,15,18-19,22H,8-11H2,1-3H3,(H,35,39)(H2,33,36,37)/t15-,18?,19-,22-,26?/m1/s1
InChIKeyIDWFIXZGVHXLEZ-CXYZEPTOSA-N
MW725.53 g/mol
LogP3.32
Rot. Bonds8

About 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

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 (PubChem CID 126666423) has the molecular formula C27H29Cl2F3N6O8S and a molecular weight of 725.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126666423
Molecular FormulaC27H29Cl2F3N6O8S
Molecular Weight725.53 g/mol
Exact Mass724.11
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C(NC(=O)C[C@H]1[C@H](n2cnc3c(Cl)nc(N)nc32)OC2(COS(=O)(=O)C2)[C@@H]1OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C27H29Cl2F3N6O8S/c1-25(2,3)46-23(40)18(27(30,31)32)35-16(39)8-15-19(43-9-13-4-6-14(28)7-5-13)26(10-44-47(41,42)11-26)45-22(15)38-12-34-17-20(29)36-24(33)37-21(17)38/h4-7,12,15,18-19,22H,8-11H2,1-3H3,(H,35,39)(H2,33,36,37)/t15-,18?,19-,22-,26?/m1/s1
InChIKeyIDWFIXZGVHXLEZ-CXYZEPTOSA-N
XLogP3.32
TPSA186.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14806024
tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 46910444
(1R,5R,7R,8S)-7-(2-amino-6-phenylmethoxypurin-9-yl)-8-[(4-chlorophenyl)methoxy]-5-(methylsulfonyloxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 126666362
6-chloro-9-[(1S,2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-2-amine
CID 11202340
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 101135456
6-chloro-9-[(2R,3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-2-amine
CID 157481139
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3R,4S)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyl-5-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 118633386
(2R,3R,4S,5R)-2-[6-chloro-2-(tritylamino)purin-9-yl]-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 140960207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C(NC(=O)C[C@H]1[C@H](n2cnc3c(Cl)nc(N)nc32)OC2(COS(=O)(=O)C2)[C@@H]1OCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IDWFIXZGVHXLEZ-CXYZEPTOSA-N. The full InChI is InChI=1S/C27H29Cl2F3N6O8S/c1-25(2,3)46-23(40)18(27(30,31)32)35-16(39)8-15-19(43-9-13-4-6-14(28)7-5-13)26(10-44-47(41,42)11-26)45-22(15)38-12-34-17-20(29)36-24(33)37-21(17)38/h4-7,12,15,18-19,22H,8-11H2,1-3H3,(H,35,39)(H2,33,36,37)/t15-,18?,19-,22-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 725.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126666423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).