 Home > Encyclopedia > [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate structure

CAS No:
97902-38-0
Formula:
C16H14N8O13P-
Chemical Name:
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate
Synonyms:
97902-38-0;AC1LD930;DTXSID20349382;Spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole], 5'-adenylic acid deriv.;2',3'-O-Picryladenosine 5'-phosphate ion(1-);2'-O-(2,4,6-Trinitrophenyl)-5'-adenylic acid;3'-O-(2,4,6-Trinitrophenyl)-5'-adenylic acid;2'(or 3')-O-(2,4,6-Trinitrophenyl)-5'-adenylic acid;2',3'-O-(2,4,6-Trinitro-2,4-cyclohexadien-1-ylidene)-5'-adenylic acid;5'-Adenylic acid, 2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, ion(1-) (9CI);adenosine, 2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, 5'-(dihydrogen phosphate), ion(1-)

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[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate Basic Attributes

Molecular Weight：

557.30 g/mol

Exact Mass：

557.04179453 g/mol

DSSTox ID：

DTXSID20349382

Characteristics

PSA：

304 Å²

Computed Properties

Molecular Weight:557.30
XLogP3:-2.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:17
Rotatable Bond Count:4
Exact Mass:557.04179453
Monoisotopic Mass:557.04179453
Topological Polar Surface Area:304
Heavy Atom Count:38
Formal Charge:-1
Complexity:1130
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate

Basic Attributes
Characteristics
Computed Properties
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