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

C51H83N7O26P4S2 — CID 123655907

IUPAC2-[[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
SMILESC1CCC(C2CCCCC2)CC1.O=C(CCCCCNC(=O)C(NC(=O)C1CCCCC1)SSCCOC(=O)Nc1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1)CCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C39H61N7O26P4S2.C12H22/c47-25(11-7-15-44-31(50)13-17-46(39(44)55)33-21-27(49)28(70-33)22-67-73(56,57)58)10-5-2-6-14-40-35(52)36(43-34(51)24-8-3-1-4-9-24)78-77-19-18-66-38(54)42-30-12-16-45(37(53)41-30)32-20-26(48)29(69-32)23-68-75(62,63)72-76(64,65)71-74(59,60)61;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h12-13,16-17,24,26-29,32-33,36,48-49H,1-11,14-15,18-23H2,(H,40,52)(H,43,51)(H,62,63)(H,64,65)(H2,56,57,58)(H2,59,60,61)(H,41,42,53,54);11-12H,1-10H2
InChIKeyXHSSAYIKZQJVAM-UHFFFAOYSA-N
MW1398.28 g/mol
LogP5.14
Rot. Bonds32

About 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

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 (PubChem CID 123655907) has the molecular formula C51H83N7O26P4S2 and a molecular weight of 1398.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID123655907
Molecular FormulaC51H83N7O26P4S2
Molecular Weight1398.28 g/mol
Exact Mass1397.38
IUPAC Name2-[[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
SMILESC1CCC(C2CCCCC2)CC1.O=C(CCCCCNC(=O)C(NC(=O)C1CCCCC1)SSCCOC(=O)Nc1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1)CCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C39H61N7O26P4S2.C12H22/c47-25(11-7-15-44-31(50)13-17-46(39(44)55)33-21-27(49)28(70-33)22-67-73(56,57)58)10-5-2-6-14-40-35(52)36(43-34(51)24-8-3-1-4-9-24)78-77-19-18-66-38(54)42-30-12-16-45(37(53)41-30)32-20-26(48)29(69-32)23-68-75(62,63)72-76(64,65)71-74(59,60)61;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h12-13,16-17,24,26-29,32-33,36,48-49H,1-11,14-15,18-23H2,(H,40,52)(H,43,51)(H,62,63)(H,64,65)(H2,56,57,58)(H2,59,60,61)(H,41,42,53,54);11-12H,1-10H2
InChIKeyXHSSAYIKZQJVAM-UHFFFAOYSA-N
XLogP5.14
TPSA477.99 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001398.28
LogP ≤ 55.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

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-[[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 with MolForge

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Related Compounds

benzyl N-[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy(phenylmethoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 89327375
(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid
CID 157446901
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
2-trimethylsilylethyl N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102072040
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 174003523
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140722272
ditert-butyl 4-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-7-[6-[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-5-oxodecanedioate
CID 148735323
2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid
CID 159062493
[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
1-[6-[[1-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 159466097
methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 58271907
1-[6-[[1-[2-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3-[3-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propyldisulfanyl]-1-oxopropan-2-yl]amino]-6-oxohexyl]-2-[5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 91457292

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(C2CCCCC2)CC1.O=C(CCCCCNC(=O)C(NC(=O)C1CCCCC1)SSCCOC(=O)Nc1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1)CCCn1c(=O)ccn(C2CC(O)C(COP(=O)(O)O)O2)c1=O.
What is the InChIKey of 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?
The InChIKey is XHSSAYIKZQJVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N7O26P4S2.C12H22/c47-25(11-7-15-44-31(50)13-17-46(39(44)55)33-21-27(49)28(70-33)22-67-73(56,57)58)10-5-2-6-14-40-35(52)36(43-34(51)24-8-3-1-4-9-24)78-77-19-18-66-38(54)42-30-12-16-45(37(53)41-30)32-20-26(48)29(69-32)23-68-75(62,63)72-76(64,65)71-74(59,60)61;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h12-13,16-17,24,26-29,32-33,36,48-49H,1-11,14-15,18-23H2,(H,40,52)(H,43,51)(H,62,63)(H,64,65)(H2,56,57,58)(H2,59,60,61)(H,41,42,53,54);11-12H,1-10H2.
What are the key properties of 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?
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 has a molecular weight of 1398.28 g/mol, XLogP of 5.14, 32 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123655907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).