2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

C32H50N10O10P2S4Si2-2 — CID 140895697

IUPAC2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP([O-])(=S)OC[C@H]3S[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP([O-])(=S)OC[C@H]1S[C@H]2n1cnc2c(=O)[nH]c(N)nc21)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52N10O10P2S4Si2/c1-31(2,3)59(7,8)51-19-15-11-47-54(46,56)50-22-20(52-60(9,10)32(4,5)6)16(58-28(22)42-14-36-18-24(42)38-30(34)40-26(18)44)12-48-53(45,55)49-21(19)27(57-15)41-13-35-17-23(41)37-29(33)39-25(17)43/h13-16,19-22,27-28H,11-12H2,1-10H3,(H,45,55)(H,46,56)(H3,33,37,39,43)(H3,34,38,40,44)/p-2/t15-,16-,19-,20-,21-,22-,27-,28-,53?,54?/m1/s1
InChIKeyXBUAGVQPXHHBQR-RZOZYPKTSA-L
MW981.20 g/mol
LogP3.41
Rot. Bonds6

About 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (PubChem CID 140895697) has the molecular formula C32H50N10O10P2S4Si2-2 and a molecular weight of 981.20 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
PubChem CID140895697
Molecular FormulaC32H50N10O10P2S4Si2-2
Molecular Weight981.20 g/mol
Exact Mass980.16
IUPAC Name2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP([O-])(=S)OC[C@H]3S[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP([O-])(=S)OC[C@H]1S[C@H]2n1cnc2c(=O)[nH]c(N)nc21)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H52N10O10P2S4Si2/c1-31(2,3)59(7,8)51-19-15-11-47-54(46,56)50-22-20(52-60(9,10)32(4,5)6)16(58-28(22)42-14-36-18-24(42)38-30(34)40-26(18)44)12-48-53(45,55)49-21(19)27(57-15)41-13-35-17-23(41)37-29(33)39-25(17)43/h13-16,19-22,27-28H,11-12H2,1-10H3,(H,45,55)(H,46,56)(H3,33,37,39,43)(H3,34,38,40,44)/p-2/t15-,16-,19-,20-,21-,22-,27-,28-,53?,54?/m1/s1
InChIKeyXBUAGVQPXHHBQR-RZOZYPKTSA-L
XLogP3.41
TPSA280.68 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.20
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one
CID 158354842
2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
CID 174140478
2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 152712704
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 153426188
2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-dithia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 166011466
9-[(4aS,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-amino-1H-purin-6-one
CID 137203032
2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-12-sulfanyl-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methane
CID 159342952
9-[(2R,4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2-amino-1H-purin-6-one
CID 135531302
2-amino-9-[(1R,6R,8R,9S,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3-hydroxy-12-sulfanyl-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;azane;N-[9-[(1R,6R,8R,9S,10R,15R,17R,18S)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-oxo-3,12-bis(sulfanyl)-12-sulfanylidene-2,4,7,11,13-pentaoxa-16-thia-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine;methane
CID 161322531
2-amino-9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydrazinyloxolan-2-yl]-1H-purin-6-one
CID 137059272
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (CID 140895697) is 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP([O-])(=S)OC[C@H]3S[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](OP([O-])(=S)OC[C@H]1S[C@H]2n1cnc2c(=O)[nH]c(N)nc21)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?
The InChIKey is XBUAGVQPXHHBQR-RZOZYPKTSA-L. The full InChI is InChI=1S/C32H52N10O10P2S4Si2/c1-31(2,3)59(7,8)51-19-15-11-47-54(46,56)50-22-20(52-60(9,10)32(4,5)6)16(58-28(22)42-14-36-18-24(42)38-30(34)40-26(18)44)12-48-53(45,55)49-21(19)27(57-15)41-13-35-17-23(41)37-29(33)39-25(17)43/h13-16,19-22,27-28H,11-12H2,1-10H3,(H,45,55)(H,46,56)(H3,33,37,39,43)(H3,34,38,40,44)/p-2/t15-,16-,19-,20-,21-,22-,27-,28-,53?,54?/m1/s1.
What are the key properties of 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?
2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 981.20 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,11-dioxido-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 140895697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).