N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C39H63N9O12P2S2Si2 — CID 157240078

IUPACN-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4COP(=S)(OCCC#N)O[C@@H]2[C@@H]3O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)c(=O)[nH]1
InChIInChI=1S/C39H63N9O12P2S2Si2/c1-22(2)36(49)46-39-45-35-32(37(50)47-39)43-21-48(35)38-34-33(59-66(25(7)8,26(9)10)60-65(52,23(3)4)24(5)6)30(56-38)19-54-61(51,63)57-29-17-28(44-31-12-14-41-20-42-31)16-27(29)18-55-62(64,58-34)53-15-11-13-40/h12,14,20-30,33-34,38,52H,11,15-19H2,1-10H3,(H,51,63)(H,41,42,44)(H2,45,46,47,49,50)/t27-,28-,29+,30-,33-,34-,38-,61?,62?/m1/s1
InChIKeyKFEUCEHCBSTLIY-UUPACZEQSA-N
MW1032.24 g/mol
LogP6.40
Rot. Bonds16

About N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 157240078) has the molecular formula C39H63N9O12P2S2Si2 and a molecular weight of 1032.24 g/mol. Its IUPAC name is N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID157240078
Molecular FormulaC39H63N9O12P2S2Si2
Molecular Weight1032.24 g/mol
Exact Mass1031.31
IUPAC NameN-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4COP(=S)(OCCC#N)O[C@@H]2[C@@H]3O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)c(=O)[nH]1
InChIInChI=1S/C39H63N9O12P2S2Si2/c1-22(2)36(49)46-39-45-35-32(37(50)47-39)43-21-48(35)38-34-33(59-66(25(7)8,26(9)10)60-65(52,23(3)4)24(5)6)30(56-38)19-54-61(51,63)57-29-17-28(44-31-12-14-41-20-42-31)16-27(29)18-55-62(64,58-34)53-15-11-13-40/h12,14,20-30,33-34,38,52H,11,15-19H2,1-10H3,(H,51,63)(H,41,42,44)(H2,45,46,47,49,50)/t27-,28-,29+,30-,33-,34-,38-,61?,62?/m1/s1
InChIKeyKFEUCEHCBSTLIY-UUPACZEQSA-N
XLogP6.40
TPSA268.57 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.24
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[9-[(1R,3S,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-hydroxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162427068
N-[9-[(1S,3R,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-12-oxo-8-(pyrimidin-4-ylamino)-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162427064
2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-9,18-difluoro-3,12-dioxo-8-(pyrimidin-4-ylamino)-3-sulfanyl-2,4,11,13,16-pentaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6R,8R,9S,10R,15R,17R,18R)-3-(2-cyanoethoxy)-9,18-difluoro-12-hydroxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 159842335
acetonitrile;N-[9-[(1S,6R,8R,10S,15R,17R,18R)-12-(2-cyanoethoxy)-18-fluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide;bis(N-[9-[(1S,6R,8R,10S,15R,17R,18R)-18-fluoro-3,12-dihydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide);2-methylpropan-2-amine
CID 158697288
5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 162427053
N-[8-[(1R,6R,8S,9S,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-cyanoethoxy)-12-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]benzamide
CID 153406545
2-amino-9-[(1R,6R,8R,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(pyrimidin-4-ylamino)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
CID 155752894
[(1S,6R,9S,10S,12R,17R,18S)-3-(2-cyanoethoxy)-9-fluoro-18-(hydroxymethyl)-12-(2-isocyanoethoxy)-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-8-(6-methylpurin-9-yl)-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-12λ5-phospha-3-phosphoniatricyclo[13.2.1.06,10]octadecan-3-yl]boranuide
CID 160507821
N-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-17-(5-fluoro-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 153406559
N-[9-[(1R,6R,8S,9R,10S,11S,16R,18R,19R)-3-(2-cyanoethoxy)-13-(2-isocyanoethoxy)-19-methoxy-10-methyl-18-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,13-bis(sulfanylidene)-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-9-yl]purin-6-yl]benzamide
CID 159946902
N-[9-[(1R,6R,8R,9S,10R,15R,17R,18R)-12-(3-cyanopropyl)-9,18-difluoro-3-hydroxy-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]purin-6-yl]benzamide
CID 162711516
N-[9-[(1S,21R,23R,24S)-24-fluoro-3-hydroxy-18-(2-isocyanoethoxy)-3,18-bis(sulfanylidene)-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8,10,12-tetraen-23-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 153488597

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 157240078) is N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4COP(=S)(OCCC#N)O[C@@H]2[C@@H]3O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)c(=O)[nH]1.
What is the InChIKey of N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is KFEUCEHCBSTLIY-UUPACZEQSA-N. The full InChI is InChI=1S/C39H63N9O12P2S2Si2/c1-22(2)36(49)46-39-45-35-32(37(50)47-39)43-21-48(35)38-34-33(59-66(25(7)8,26(9)10)60-65(52,23(3)4)24(5)6)30(56-38)19-54-61(51,63)57-29-17-28(44-31-12-14-41-20-42-31)16-27(29)18-55-62(64,58-34)53-15-11-13-40/h12,14,20-30,33-34,38,52H,11,15-19H2,1-10H3,(H,51,63)(H,41,42,44)(H2,45,46,47,49,50)/t27-,28-,29+,30-,33-,34-,38-,61?,62?/m1/s1.
What are the key properties of N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 1032.24 g/mol, XLogP of 6.40, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,6R,8R,10S,15R,17R,18R)-3-(2-cyanoethoxy)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 157240078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).