(4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane

C87H127N13O51P6S — CID 157103767

About (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane

(4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane (PubChem CID 157103767) has the molecular formula C87H127N13O51P6S and a molecular weight of 2388.92 g/mol. Its IUPAC name is (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane.

Molecular Properties

• Compound Name: (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane
• PubChem CID: 157103767
• Molecular Formula: C87H127N13O51P6S
• Molecular Weight: 2388.92 g/mol
• Exact Mass: 2387.59
• IUPAC Name: (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane
• SMILES: C.Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCOn3nnc4c3-c3ccccc3CN(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCC3C(=O)CC(SC[C@H](NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)O)C3=O)c3ccccc3-4)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C86H123N13O51P6S.CH4/c1-50-46-98(86(125)94-81(50)119)72-45-65(103)66(145-72)48-144-152(128,129)147-154(132,133)149-156(136,137)150-155(134,135)148-153(130,131)146-151(126,127)143-32-9-3-2-8-29-88-70(106)28-34-142-99-79-54-11-5-4-10-53(54)47-97(61-13-7-6-12-55(61)78(79)95-96-99)71(107)26-30-89-69(105)27-33-138-36-38-140-40-41-141-39-37-139-35-31-90-68(104)20-16-56-62(100)44-67(80(56)118)157-49-60(85(123)124)93-83(121)52(15-22-74(110)111)43-63(101)58(18-24-76(114)115)91-82(120)51(14-21-73(108)109)42-64(102)59(19-25-77(116)117)92-84(122)57(87)17-23-75(112)113;/h4-7,10-13,46,51-52,56-60,65-67,72,103H,2-3,8-9,14-45,47-49,87H2,1H3,(H,88,106)(H,89,105)(H,90,104)(H,91,120)(H,92,122)(H,93,121)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,123,124)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,94,119,125);1H4/t51?,52-,56?,57+,58+,59+,60+,65?,66-,67?,72-;/m1./s1
• InChIKey: AGBIRGGGJIUDQF-JOJXPQFNSA-N
• XLogP: -0.78
• TPSA: 967.05 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 45
• Rotatable Bonds: 78
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2388.92
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane?

The IUPAC name of (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane (CID 157103767) is (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane.

What is the SMILES notation for (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane?

The canonical SMILES for (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane is C.Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCOn3nnc4c3-c3ccccc3CN(C(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCC3C(=O)CC(SC[C@H](NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)O)C3=O)c3ccccc3-4)O2)c(=O)[nH]c1=O.

What is the InChIKey of (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane?

The InChIKey is AGBIRGGGJIUDQF-JOJXPQFNSA-N. The full InChI is InChI=1S/C86H123N13O51P6S.CH4/c1-50-46-98(86(125)94-81(50)119)72-45-65(103)66(145-72)48-144-152(128,129)147-154(132,133)149-156(136,137)150-155(134,135)148-153(130,131)146-151(126,127)143-32-9-3-2-8-29-88-70(106)28-34-142-99-79-54-11-5-4-10-53(54)47-97(61-13-7-6-12-55(61)78(79)95-96-99)71(107)26-30-89-69(105)27-33-138-36-38-140-40-41-141-39-37-139-35-31-90-68(104)20-16-56-62(100)44-67(80(56)118)157-49-60(85(123)124)93-83(121)52(15-22-74(110)111)43-63(101)58(18-24-76(114)115)91-82(120)51(14-21-73(108)109)42-64(102)59(19-25-77(116)117)92-84(122)57(87)17-23-75(112)113;/h4-7,10-13,46,51-52,56-60,65-67,72,103H,2-3,8-9,14-45,47-49,87H2,1H3,(H,88,106)(H,89,105)(H,90,104)(H,91,120)(H,92,122)(H,93,121)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,123,124)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,94,119,125);1H4/t51?,52-,56?,57+,58+,59+,60+,65?,66-,67?,72-;/m1./s1.

What are the key properties of (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane?

(4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane has a molecular weight of 2388.92 g/mol, XLogP of -0.78, 78 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-azaniumyl-5-[[(3S,6R)-1,8-dicarboxy-6-[[(3S,6R)-1,8-dicarboxy-6-[[(1R)-1-carboxy-2-[3-[3-[2-[2-[2-[2-[3-[[3-[3-[3-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylamino]-3-oxopropoxy]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,4-dioxocyclopentyl]sulfanylethyl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]amino]-5-oxopentanoate;methane is sourced from PubChem (CID 157103767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).