CID 159301701

C200H321N26O42P3S10SbU — CID 159301701

IUPAC—
SMILESC1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.CC(C)(C)SSCC(NC(=O)C1CCCCC1)C(=O)NCCCCCC(=O)O.CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)O.[3H][Sb]C.[H]/N=C(/CCCCC(N)C(=O)C/C(CCCCC(N)C(=O)O)=N/[H])CC(=O)C(N)CCCCC.[H]/N=C(\C)CC(=O)CCCCCNC(=O)C(CSSCCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)NC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[H]/N=C(\CCCCC(N)C(=O)C/C(CCCCC)=N/[H])CC(=O)CCCCCN1CC(=O)NC(CSSC(C)(C)C)C1=O.[H]/N=C(\CCCCC(N)C(=O)O)CC(=O)C(C)N.[U]
InChIInChI=1S/C63H84N9O22P3S4.C30H53N5O4S2.C28H36N2O5S2.C23H43N5O4.C20H36N2O4S2.2C12H22.C11H21N3O3.CH3.Sb.U.H/c1-7-70-50-27-25-45(100-92-91-78)34-47(50)62(3,4)54(70)22-12-8-13-23-55-63(5,6)48-35-46(101(86,87)88)26-28-51(48)71(55)31-18-10-14-24-56(76)69-49(61(77)66-30-17-9-11-21-44(74)33-41(2)64)39-99-98-32-29-43(73)20-16-15-19-42-37-72(60-58(42)59(65)67-40-68-60)57-36-52(75)53(90-57)38-89-96(82,83)94-97(84,85)93-95(79,80)81;1-5-6-8-13-23(32)19-27(37)25(33)16-11-10-14-22(31)18-24(36)15-9-7-12-17-35-20-28(38)34-26(29(35)39)21-40-41-30(2,3)4;1-28(2,3)37-36-18-24(26(33)29-16-10-4-5-15-25(31)32)30-27(34)35-17-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23;1-2-3-4-11-18(26)21(29)14-16(24)9-5-7-12-19(27)22(30)15-17(25)10-6-8-13-20(28)23(31)32;1-20(2,3)28-27-14-16(22-18(25)15-10-6-4-7-11-15)19(26)21-13-9-5-8-12-17(23)24;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7(12)10(15)6-8(13)4-2-3-5-9(14)11(16)17;;;;/h8,12-13,22-23,25-28,34-35,37,40,49,52-53,57,64,75H,7,9-11,14,16-18,20-21,24,29-33,36,38-39H2,1-6H3,(H9-,65,66,67,68,69,76,77,78,79,80,81,82,83,84,85,86,87,88);25-26,31-32H,5-21,33H2,1-4H3,(H,34,38);6-9,11-14,23-24H,4-5,10,15-18H2,1-3H3,(H,29,33)(H,30,34)(H,31,32);18-20,24-25H,2-15,26-28H2,1H3,(H,31,32);15-16H,4-14H2,1-3H3,(H,21,26)(H,22,25)(H,23,24);2*11-12H,1-10H2;7,9,13H,2-6,12,14H2,1H3,(H,16,17);1H3;;;/b64-41+;31-22+,32-23+;;24-16-,25-17+;;;;13-8+;;;;/i;;;;;;;;;;;1+2
InChIKeyJRXYGZDJUPQKPA-JMFOHDGJSA-N
MW4537.30 g/mol
LogP35.10
Rot. Bonds120

About CID 159301701

CID 159301701 (PubChem CID 159301701) has the molecular formula C200H321N26O42P3S10SbU and a molecular weight of 4537.30 g/mol.

Molecular Properties

Compound NameCID 159301701
PubChem CID159301701
Molecular FormulaC200H321N26O42P3S10SbU
Molecular Weight4537.30 g/mol
Exact Mass4532.98
IUPAC Name—
SMILESC1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.CC(C)(C)SSCC(NC(=O)C1CCCCC1)C(=O)NCCCCCC(=O)O.CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)O.[3H][Sb]C.[H]/N=C(/CCCCC(N)C(=O)C/C(CCCCC(N)C(=O)O)=N/[H])CC(=O)C(N)CCCCC.[H]/N=C(\C)CC(=O)CCCCCNC(=O)C(CSSCCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)NC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[H]/N=C(\CCCCC(N)C(=O)C/C(CCCCC)=N/[H])CC(=O)CCCCCN1CC(=O)NC(CSSC(C)(C)C)C1=O.[H]/N=C(\CCCCC(N)C(=O)O)CC(=O)C(C)N.[U]
InChIInChI=1S/C63H84N9O22P3S4.C30H53N5O4S2.C28H36N2O5S2.C23H43N5O4.C20H36N2O4S2.2C12H22.C11H21N3O3.CH3.Sb.U.H/c1-7-70-50-27-25-45(100-92-91-78)34-47(50)62(3,4)54(70)22-12-8-13-23-55-63(5,6)48-35-46(101(86,87)88)26-28-51(48)71(55)31-18-10-14-24-56(76)69-49(61(77)66-30-17-9-11-21-44(74)33-41(2)64)39-99-98-32-29-43(73)20-16-15-19-42-37-72(60-58(42)59(65)67-40-68-60)57-36-52(75)53(90-57)38-89-96(82,83)94-97(84,85)93-95(79,80)81;1-5-6-8-13-23(32)19-27(37)25(33)16-11-10-14-22(31)18-24(36)15-9-7-12-17-35-20-28(38)34-26(29(35)39)21-40-41-30(2,3)4;1-28(2,3)37-36-18-24(26(33)29-16-10-4-5-15-25(31)32)30-27(34)35-17-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23;1-2-3-4-11-18(26)21(29)14-16(24)9-5-7-12-19(27)22(30)15-17(25)10-6-8-13-20(28)23(31)32;1-20(2,3)28-27-14-16(22-18(25)15-10-6-4-7-11-15)19(26)21-13-9-5-8-12-17(23)24;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7(12)10(15)6-8(13)4-2-3-5-9(14)11(16)17;;;;/h8,12-13,22-23,25-28,34-35,37,40,49,52-53,57,64,75H,7,9-11,14,16-18,20-21,24,29-33,36,38-39H2,1-6H3,(H9-,65,66,67,68,69,76,77,78,79,80,81,82,83,84,85,86,87,88);25-26,31-32H,5-21,33H2,1-4H3,(H,34,38);6-9,11-14,23-24H,4-5,10,15-18H2,1-3H3,(H,29,33)(H,30,34)(H,31,32);18-20,24-25H,2-15,26-28H2,1H3,(H,31,32);15-16H,4-14H2,1-3H3,(H,21,26)(H,22,25)(H,23,24);2*11-12H,1-10H2;7,9,13H,2-6,12,14H2,1H3,(H,16,17);1H3;;;/b64-41+;31-22+,32-23+;;24-16-,25-17+;;;;13-8+;;;;/i;;;;;;;;;;;1+2
InChIKeyJRXYGZDJUPQKPA-JMFOHDGJSA-N
XLogP35.10
TPSA1149.30 Ų
H-Bond Donors30
H-Bond Acceptors59
Rotatable Bonds120
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004537.30
LogP ≤ 535.10
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1059

Analyze CID 159301701 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 91595606
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
(2E)-2-[(2E,4E)-5-[1-[6-[[3-[3-[[2-amino-9-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamoyloxy]propyldisulfanyl]-1-[2-[2-[2-[2-[3-[4-amino-7-(4-hydroxy-5-phosphonooxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 25153140
1-[6-[1-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propan-2-ylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 91573886
2-[(E)-3-[1-[6-[[[3-[3-[4-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 153313151
2-[6-[[3-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 157068079
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
[[5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;1-[6-[2-[[3-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-[6-[2-(2-carboxyethyldisulfanyl)ethylamino]-6-oxohexyl]-2-[(E,3E)-3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 159037679
3-[[5-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-[7-[2-[3-(1-ethyl-3,3,5-trimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]heptanoylamino]-5-methylhexanoyl]amino]-4-oxooctanedioic acid;carbon dioxide;2-ethyl-5-[[12-[[3-[3-[6-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxo-1H-pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-12-methyl-8-oxo-9-[[2-(5,5,27,27-tetramethyl-24-sulfo-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl)acetyl]amino]tridecanoyl]amino]-4-oxoheptanedioic acid;sulfur trioxide
CID 176539010
(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[3-[5-[3-[2-amino-7-[(2R,4S,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 137218487
[[(2R,3S,5R)-5-[2-amino-5-[11-[(tert-butyldisulfanyl)methoxy]-5-oxoundec-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;ethyl N-[2-[2-[2-[6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3,5-trimethylindol-1-ium-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate;sulfur dioxide
CID 158882415
1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 147795208

Frequently Asked Questions

What is the IUPAC name of CID 159301701?
The IUPAC name of CID 159301701 (CID 159301701) is not available.
What is the SMILES notation for CID 159301701?
The canonical SMILES for CID 159301701 is C1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.CC(C)(C)SSCC(NC(=O)C1CCCCC1)C(=O)NCCCCCC(=O)O.CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)O.[3H][Sb]C.[H]/N=C(/CCCCC(N)C(=O)C/C(CCCCC(N)C(=O)O)=N/[H])CC(=O)C(N)CCCCC.[H]/N=C(\C)CC(=O)CCCCCNC(=O)C(CSSCCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12)NC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CC)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[H]/N=C(\CCCCC(N)C(=O)C/C(CCCCC)=N/[H])CC(=O)CCCCCN1CC(=O)NC(CSSC(C)(C)C)C1=O.[H]/N=C(\CCCCC(N)C(=O)O)CC(=O)C(C)N.[U].
What is the InChIKey of CID 159301701?
The InChIKey is JRXYGZDJUPQKPA-JMFOHDGJSA-N. The full InChI is InChI=1S/C63H84N9O22P3S4.C30H53N5O4S2.C28H36N2O5S2.C23H43N5O4.C20H36N2O4S2.2C12H22.C11H21N3O3.CH3.Sb.U.H/c1-7-70-50-27-25-45(100-92-91-78)34-47(50)62(3,4)54(70)22-12-8-13-23-55-63(5,6)48-35-46(101(86,87)88)26-28-51(48)71(55)31-18-10-14-24-56(76)69-49(61(77)66-30-17-9-11-21-44(74)33-41(2)64)39-99-98-32-29-43(73)20-16-15-19-42-37-72(60-58(42)59(65)67-40-68-60)57-36-52(75)53(90-57)38-89-96(82,83)94-97(84,85)93-95(79,80)81;1-5-6-8-13-23(32)19-27(37)25(33)16-11-10-14-22(31)18-24(36)15-9-7-12-17-35-20-28(38)34-26(29(35)39)21-40-41-30(2,3)4;1-28(2,3)37-36-18-24(26(33)29-16-10-4-5-15-25(31)32)30-27(34)35-17-23-21-13-8-6-11-19(21)20-12-7-9-14-22(20)23;1-2-3-4-11-18(26)21(29)14-16(24)9-5-7-12-19(27)22(30)15-17(25)10-6-8-13-20(28)23(31)32;1-20(2,3)28-27-14-16(22-18(25)15-10-6-4-7-11-15)19(26)21-13-9-5-8-12-17(23)24;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-7(12)10(15)6-8(13)4-2-3-5-9(14)11(16)17;;;;/h8,12-13,22-23,25-28,34-35,37,40,49,52-53,57,64,75H,7,9-11,14,16-18,20-21,24,29-33,36,38-39H2,1-6H3,(H9-,65,66,67,68,69,76,77,78,79,80,81,82,83,84,85,86,87,88);25-26,31-32H,5-21,33H2,1-4H3,(H,34,38);6-9,11-14,23-24H,4-5,10,15-18H2,1-3H3,(H,29,33)(H,30,34)(H,31,32);18-20,24-25H,2-15,26-28H2,1H3,(H,31,32);15-16H,4-14H2,1-3H3,(H,21,26)(H,22,25)(H,23,24);2*11-12H,1-10H2;7,9,13H,2-6,12,14H2,1H3,(H,16,17);1H3;;;/b64-41+;31-22+,32-23+;;24-16-,25-17+;;;;13-8+;;;;/i;;;;;;;;;;;1+2.
What are the key properties of CID 159301701?
CID 159301701 has a molecular weight of 4537.30 g/mol, XLogP of 35.10, 120 rotatable bonds, 30 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159301701 is sourced from PubChem (CID 159301701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).