9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine

C28H52BrN6O6PSi — CID 16725943

IUPAC9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Br)nc2c(N)ncnc21.CCCCN(CCCC)CCCC
InChIInChI=1S/C16H25BrN5O6PSi.C12H27N/c1-16(2,3)30(4,5)28-11-10-8(6-25-29(23,24)27-10)26-14(11)22-13-9(21-15(22)17)12(18)19-7-20-13;1-4-7-10-13(11-8-5-2)12-9-6-3/h7-8,10-11,14H,6H2,1-5H3,(H,23,24)(H2,18,19,20);4-12H2,1-3H3/t8-,10-,11-,14-;/m1./s1
InChIKeyXPTRRAVEUPZPSI-ZBMQJGODSA-N
MW707.72 g/mol
LogP6.66
Rot. Bonds12

About 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine

9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine (PubChem CID 16725943) has the molecular formula C28H52BrN6O6PSi and a molecular weight of 707.72 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine.

Molecular Properties

Compound Name9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine
PubChem CID16725943
Molecular FormulaC28H52BrN6O6PSi
Molecular Weight707.72 g/mol
Exact Mass706.26
IUPAC Name9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Br)nc2c(N)ncnc21.CCCCN(CCCC)CCCC
InChIInChI=1S/C16H25BrN5O6PSi.C12H27N/c1-16(2,3)30(4,5)28-11-10-8(6-25-29(23,24)27-10)26-14(11)22-13-9(21-15(22)17)12(18)19-7-20-13;1-4-7-10-13(11-8-5-2)12-9-6-3/h7-8,10-11,14H,6H2,1-5H3,(H,23,24)(H2,18,19,20);4-12H2,1-3H3/t8-,10-,11-,14-;/m1./s1
InChIKeyXPTRRAVEUPZPSI-ZBMQJGODSA-N
XLogP6.66
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.72
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine with MolForge

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Related Compounds

9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine
CID 16725957
CID 131870794
CID 131870794
N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine
CID 56934602
sodium (4aS,7S,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 46864240
9-[(4aR,7R,7aR)-2-hydroxy-7-methoxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(4-chlorophenyl)sulfanylpurin-6-amine
CID 166639980
(4aR,7aR)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 171699352
6-[6-amino-8-(2-aminoethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 5232296
(4aR,6R,7R,7aS)-6-[6-amino-8-(4-aminobutylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 44755000
2-amino-9-[(6R,8R,10S,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 140829526
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-9,18-dimethoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110784
(7S,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 59350538
2-amino-9-[(1R,6R,8R,9R,14S,16R,18R)-16-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3,11-dihydroxy-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
CID 140895711

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine?
The IUPAC name of 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine (CID 16725943) is 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine.
What is the SMILES notation for 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine?
The canonical SMILES for 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Br)nc2c(N)ncnc21.CCCCN(CCCC)CCCC.
What is the InChIKey of 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine?
The InChIKey is XPTRRAVEUPZPSI-ZBMQJGODSA-N. The full InChI is InChI=1S/C16H25BrN5O6PSi.C12H27N/c1-16(2,3)30(4,5)28-11-10-8(6-25-29(23,24)27-10)26-14(11)22-13-9(21-15(22)17)12(18)19-7-20-13;1-4-7-10-13(11-8-5-2)12-9-6-3/h7-8,10-11,14H,6H2,1-5H3,(H,23,24)(H2,18,19,20);4-12H2,1-3H3/t8-,10-,11-,14-;/m1./s1.
What are the key properties of 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine?
9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine has a molecular weight of 707.72 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine;N,N-dibutylbutan-1-amine is sourced from PubChem (CID 16725943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).