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

C16H24BrClN5O5PSi — CID 16725957

IUPAC9-[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(Cl)OC[C@H]2O[C@H]1n1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C16H24BrClN5O5PSi/c1-16(2,3)30(4,5)28-11-10-8(6-25-29(18,24)27-10)26-14(11)23-13-9(22-15(23)17)12(19)20-7-21-13/h7-8,10-11,14H,6H2,1-5H3,(H2,19,20,21)/t8-,10-,11-,14-,29?/m1/s1
InChIKeySVGXJMXAYURWRK-RLNQHHICSA-N
MW540.82 g/mol
LogP4.22
Rot. Bonds3

About 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

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 (PubChem CID 16725957) has the molecular formula C16H24BrClN5O5PSi and a molecular weight of 540.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID16725957
Molecular FormulaC16H24BrClN5O5PSi
Molecular Weight540.82 g/mol
Exact Mass539.02
IUPAC Name9-[(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
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(Cl)OC[C@H]2O[C@H]1n1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C16H24BrClN5O5PSi/c1-16(2,3)30(4,5)28-11-10-8(6-25-29(18,24)27-10)26-14(11)23-13-9(22-15(23)17)12(19)20-7-21-13/h7-8,10-11,14H,6H2,1-5H3,(H2,19,20,21)/t8-,10-,11-,14-,29?/m1/s1
InChIKeySVGXJMXAYURWRK-RLNQHHICSA-N
XLogP4.22
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-chloro-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-bromopurin-6-amine with MolForge

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Related Compounds

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
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
CID 131870794
CID 131870794
(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
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
9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-8-fluoropurin-6-amine
CID 23656642
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
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-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 102110783
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(Cl)OC[C@H]2O[C@H]1n1c(Br)nc2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is SVGXJMXAYURWRK-RLNQHHICSA-N. The full InChI is InChI=1S/C16H24BrClN5O5PSi/c1-16(2,3)30(4,5)28-11-10-8(6-25-29(18,24)27-10)26-14(11)23-13-9(22-15(23)17)12(19)20-7-21-13/h7-8,10-11,14H,6H2,1-5H3,(H2,19,20,21)/t8-,10-,11-,14-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.82 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16725957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).