2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)

C63H104N10O25P4S2 — CID 159932686

IUPAC2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)
SMILESC1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.O=C(CCCCCNC(=O)C(NC(=O)C1CCCCC1)SSCCOC(=O)Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)NCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C39H60N10O25P4S2.2C12H22/c50-24-17-30(71-26(24)19-69-75(58,59)60)48-13-10-29(53)47(39(48)57)14-12-40-28(52)9-5-2-6-11-41-36(55)37(46-35(54)23-7-3-1-4-8-23)80-79-16-15-68-38(56)45-33-32-34(43-21-42-33)49(22-44-32)31-18-25(51)27(72-31)20-70-77(64,65)74-78(66,67)73-76(61,62)63;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h10,13,21-27,30-31,37,50-51H,1-9,11-12,14-20H2,(H,40,52)(H,41,55)(H,46,54)(H,64,65)(H,66,67)(H2,58,59,60)(H2,61,62,63)(H,42,43,45,56);2*11-12H,1-10H2
InChIKeyNZVQPJFYAGHIBU-UHFFFAOYSA-N
MW1589.60 g/mol
LogP8.64
Rot. Bonds32

About 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)

2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane) (PubChem CID 159932686) has the molecular formula C63H104N10O25P4S2 and a molecular weight of 1589.60 g/mol. Its IUPAC name is 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane).

Molecular Properties

Compound Name2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)
PubChem CID159932686
Molecular FormulaC63H104N10O25P4S2
Molecular Weight1589.60 g/mol
Exact Mass1588.56
IUPAC Name2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)
SMILESC1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.O=C(CCCCCNC(=O)C(NC(=O)C1CCCCC1)SSCCOC(=O)Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)NCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C39H60N10O25P4S2.2C12H22/c50-24-17-30(71-26(24)19-69-75(58,59)60)48-13-10-29(53)47(39(48)57)14-12-40-28(52)9-5-2-6-11-41-36(55)37(46-35(54)23-7-3-1-4-8-23)80-79-16-15-68-38(56)45-33-32-34(43-21-42-33)49(22-44-32)31-18-25(51)27(72-31)20-70-77(64,65)74-78(66,67)73-76(61,62)63;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h10,13,21-27,30-31,37,50-51H,1-9,11-12,14-20H2,(H,40,52)(H,41,55)(H,46,54)(H,64,65)(H,66,67)(H2,58,59,60)(H2,61,62,63)(H,42,43,45,56);2*11-12H,1-10H2
InChIKeyNZVQPJFYAGHIBU-UHFFFAOYSA-N
XLogP8.64
TPSA498.73 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001589.60
LogP ≤ 58.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane) with MolForge

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Related Compounds

2-[[1-(cyclohexanecarbonylamino)-2-[[9-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-6-oxononyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;cyclohexylcyclohexane
CID 123655907
[5-[3-[2-[6-[[2-acetamido-2-(tert-butyldisulfanyl)acetyl]amino]hexanoylamino]ethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 59806218
[[(2R,3S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218311
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane
CID 158511236
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[6-[6-[[1-[4,6-bis(4-aminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carbonyl]amino]hexanoylamino]hexoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 136927891
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718977
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[[(2R,5R)-5-[6-[[4-(3-aminopropyl)phenyl]methylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90971938
[[5-(6-ethylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88982690
[[(2R,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89113359
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121406060

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)?
The IUPAC name of 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane) (CID 159932686) is 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane).
What is the SMILES notation for 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)?
The canonical SMILES for 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane) is C1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.O=C(CCCCCNC(=O)C(NC(=O)C1CCCCC1)SSCCOC(=O)Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)NCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O.
What is the InChIKey of 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)?
The InChIKey is NZVQPJFYAGHIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N10O25P4S2.2C12H22/c50-24-17-30(71-26(24)19-69-75(58,59)60)48-13-10-29(53)47(39(48)57)14-12-40-28(52)9-5-2-6-11-41-36(55)37(46-35(54)23-7-3-1-4-8-23)80-79-16-15-68-38(56)45-33-32-34(43-21-42-33)49(22-44-32)31-18-25(51)27(72-31)20-70-77(64,65)74-78(66,67)73-76(61,62)63;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12/h10,13,21-27,30-31,37,50-51H,1-9,11-12,14-20H2,(H,40,52)(H,41,55)(H,46,54)(H,64,65)(H,66,67)(H2,58,59,60)(H2,61,62,63)(H,42,43,45,56);2*11-12H,1-10H2.
What are the key properties of 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane)?
2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane) has a molecular weight of 1589.60 g/mol, XLogP of 8.64, 32 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexanecarbonylamino)-2-[[6-[2-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[9-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate;bis(cyclohexylcyclohexane) is sourced from PubChem (CID 159932686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).