1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

C35H56N6O12P2S2Si2 — CID 156899819

IUPAC1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)NCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H56N6O12P2S2Si2/c1-34(2,3)58(7,8)52-26-22-18-47-54(44,56)50-25-21(17-46-55(45,57)51-27(26)31(49-22)40-15-13-23(42)39-33(40)43)48-32(28(25)53-59(9,10)35(4,5)6)41-16-20-12-11-14-36-29-24(20)30(41)38-19-37-29/h13,15-16,19,21-22,25-28,31-32H,11-12,14,17-18H2,1-10H3,(H,44,56)(H,45,57)(H,36,37,38)(H,39,42,43)/t21-,22-,25-,26-,27-,28-,31-,32-,54?,55?/m1/s1
InChIKeyCCSIVDUPTLVXDG-JCFOQGQNSA-N
MW935.12 g/mol
LogP5.99
Rot. Bonds6

About 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (PubChem CID 156899819) has the molecular formula C35H56N6O12P2S2Si2 and a molecular weight of 935.12 g/mol. Its IUPAC name is 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
PubChem CID156899819
Molecular FormulaC35H56N6O12P2S2Si2
Molecular Weight935.12 g/mol
Exact Mass934.24
IUPAC Name1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)NCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H56N6O12P2S2Si2/c1-34(2,3)58(7,8)52-26-22-18-47-54(44,56)50-25-21(17-46-55(45,57)51-27(26)31(49-22)40-15-13-23(42)39-33(40)43)48-32(28(25)53-59(9,10)35(4,5)6)41-16-20-12-11-14-36-29-24(20)30(41)38-19-37-29/h13,15-16,19,21-22,25-28,31-32H,11-12,14,17-18H2,1-10H3,(H,44,56)(H,45,57)(H,36,37,38)(H,39,42,43)/t21-,22-,25-,26-,27-,28-,31-,32-,54?,55?/m1/s1
InChIKeyCCSIVDUPTLVXDG-JCFOQGQNSA-N
XLogP5.99
TPSA208.74 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.12
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one
CID 162693591
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-8-[(10S)-10-methyl-9-oxa-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl]-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 156899850
[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]methanol;bis(triethylazanium)
CID 162693702
(1R,6R,8R,9R,10S,15R,17S,18R)-3,12-dihydroxy-17-iodo-3-oxo-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 147057661
1-[(1S,6R,8R,9R,10R,15R,17R)-17-(6-aminopurin-9-yl)-3-hydroxy-9-methoxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 139424592
3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-yl]propan-1-ol
CID 163915626
2-N-(2-aminoethyl)-9-[(1S,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine
CID 156579702
(1R,6R,8R,9R,10S,15R,17R,18R)-17-[6-amino-2-(2-aminoethylamino)purin-9-yl]-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 156899858
disodium;2-amino-9-[(1R,6R,8R,9R,10R,15S,17R,18R)-18-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-3-sulfanyl-12-sulfanylidene-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;2-amino-9-[(1R,6R,8R,9R,10S,15S,17R,18R)-18-amino-3,9-dihydroxy-12-oxido-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;bis(triethylazanium)
CID 163961789
1-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-one;bis(triethylazanium)
CID 162693732
1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
CID 174134910
2-N-(2-aminoethyl)-9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-12-hydroxy-3-sulfanyl-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purine-2,6-diamine
CID 163608332

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (CID 156899819) is 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)NCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?
The InChIKey is CCSIVDUPTLVXDG-JCFOQGQNSA-N. The full InChI is InChI=1S/C35H56N6O12P2S2Si2/c1-34(2,3)58(7,8)52-26-22-18-47-54(44,56)50-25-21(17-46-55(45,57)51-27(26)31(49-22)40-15-13-23(42)39-33(40)43)48-32(28(25)53-59(9,10)35(4,5)6)41-16-20-12-11-14-36-29-24(20)30(41)38-19-37-29/h13,15-16,19,21-22,25-28,31-32H,11-12,14,17-18H2,1-10H3,(H,44,56)(H,45,57)(H,36,37,38)(H,39,42,43)/t21-,22-,25-,26-,27-,28-,31-,32-,54?,55?/m1/s1.
What are the key properties of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?
1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione has a molecular weight of 935.12 g/mol, XLogP of 5.99, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 156899819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).