3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane

C87H136N22O54P6S4 — CID 159169727

About 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane

3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane (PubChem CID 159169727) has the molecular formula C87H136N22O54P6S4 and a molecular weight of 2668.26 g/mol. Its IUPAC name is 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane.

Molecular Properties

• Compound Name: 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane
• PubChem CID: 159169727
• Molecular Formula: C87H136N22O54P6S4
• Molecular Weight: 2668.26 g/mol
• Exact Mass: 2666.59
• IUPAC Name: 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane
• SMILES: C.CCNC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(C)=O)NC(=O)C1CCCN1C(=O)CCSSCC(N)OC=O.CCNC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(C)=O)NC(=O)C1CCCN1C(=O)CCSn1cc([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nc(N)[nH]c(=O)c21.N[C@@H](CS)C(=O)O.Nc1nc2c([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c[nH]c2c(=O)[nH]1.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C38H59N10O21P3S.C30H49N7O10S2.C11H17N4O13P3.C3H7NO2S.4CO2.CH4/c1-3-40-33(54)23(16-30(52)53)43-35(56)25-10-7-14-47(25)37(58)22(8-4-5-12-41-20(2)49)42-34(55)24-9-6-13-46(24)29(51)11-15-73-48-18-21(31-32(48)36(57)45-38(39)44-31)27-17-26(50)28(67-27)19-66-71(62,63)69-72(64,65)68-70(59,60)61;1-3-32-27(43)21(16-26(41)42)35-29(45)23-10-7-14-37(23)30(46)20(8-4-5-12-33-19(2)39)34-28(44)22-9-6-13-36(22)25(40)11-15-48-49-17-24(31)47-18-38;12-11-14-8-4(2-13-9(8)10(17)15-11)6-1-5(16)7(26-6)3-25-30(21,22)28-31(23,24)27-29(18,19)20;4-2(1-7)3(5)6;4*2-1-3;/h18,22-28,50H,3-17,19H2,1-2H3,(H,40,54)(H,41,49)(H,42,55)(H,43,56)(H,52,53)(H,62,63)(H,64,65)(H2,59,60,61)(H3,39,44,45,57);18,20-24H,3-17,31H2,1-2H3,(H,32,43)(H,33,39)(H,34,44)(H,35,45)(H,41,42);2,5-7,13,16H,1,3H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17);2,7H,1,4H2,(H,5,6);;;;;1H4/t22?,23?,24?,25?,26?,27-,28-;;5?,6-,7-;2-;;;;;/m1.10...../s1
• InChIKey: KLNKCVYWVWOZOM-AXBQSBFPSA-N
• XLogP: -5.32
• TPSA: 1183.66 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 54
• Rotatable Bonds: 58
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2668.26
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane?

The IUPAC name of 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane (CID 159169727) is 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane.

What is the SMILES notation for 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane?

The canonical SMILES for 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane is C.CCNC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(C)=O)NC(=O)C1CCCN1C(=O)CCSSCC(N)OC=O.CCNC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCCNC(C)=O)NC(=O)C1CCCN1C(=O)CCSn1cc([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nc(N)[nH]c(=O)c21.N[C@@H](CS)C(=O)O.Nc1nc2c([C@H]3CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c[nH]c2c(=O)[nH]1.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane?

The InChIKey is KLNKCVYWVWOZOM-AXBQSBFPSA-N. The full InChI is InChI=1S/C38H59N10O21P3S.C30H49N7O10S2.C11H17N4O13P3.C3H7NO2S.4CO2.CH4/c1-3-40-33(54)23(16-30(52)53)43-35(56)25-10-7-14-47(25)37(58)22(8-4-5-12-41-20(2)49)42-34(55)24-9-6-13-46(24)29(51)11-15-73-48-18-21(31-32(48)36(57)45-38(39)44-31)27-17-26(50)28(67-27)19-66-71(62,63)69-72(64,65)68-70(59,60)61;1-3-32-27(43)21(16-26(41)42)35-29(45)23-10-7-14-37(23)30(46)20(8-4-5-12-33-19(2)39)34-28(44)22-9-6-13-36(22)25(40)11-15-48-49-17-24(31)47-18-38;12-11-14-8-4(2-13-9(8)10(17)15-11)6-1-5(16)7(26-6)3-25-30(21,22)28-31(23,24)27-29(18,19)20;4-2(1-7)3(5)6;4*2-1-3;/h18,22-28,50H,3-17,19H2,1-2H3,(H,40,54)(H,41,49)(H,42,55)(H,43,56)(H,52,53)(H,62,63)(H,64,65)(H2,59,60,61)(H3,39,44,45,57);18,20-24H,3-17,31H2,1-2H3,(H,32,43)(H,33,39)(H,34,44)(H,35,45)(H,41,42);2,5-7,13,16H,1,3H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17);2,7H,1,4H2,(H,5,6);;;;;1H4/t22?,23?,24?,25?,26?,27-,28-;;5?,6-,7-;2-;;;;;/m1.10...../s1.

What are the key properties of 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane?

3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane has a molecular weight of 2668.26 g/mol, XLogP of -5.32, 58 rotatable bonds, 29 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane is sourced from PubChem (CID 159169727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).