2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid

C89H140N12O36S2 — CID 159164853

About 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid

2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid (PubChem CID 159164853) has the molecular formula C89H140N12O36S2 and a molecular weight of 2018.28 g/mol. Its IUPAC name is 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid
• PubChem CID: 159164853
• Molecular Formula: C89H140N12O36S2
• Molecular Weight: 2018.28 g/mol
• Exact Mass: 2016.89
• IUPAC Name: 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid
• SMILES: CCCCC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.CCCCCCCNC(=O)CCCCCCC(=O)CCSSCCCC(=O)[C@H](CCC(=O)N[C@@H](O)[C@H](O)C[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC.O=C=O.O=C=O
• InChI: InChI=1S/C68H119N7O30S2.C19H21N5O2.2CO2/c1-3-5-6-9-12-28-69-56(91)16-11-8-7-10-14-41(79)27-30-107-106-29-13-15-45(80)42(21-24-59(94)75-68(105)49(84)33-48(83)52(87)36-76)73-66(103)40(18-26-61(97)98)32-47(82)44(20-23-58(93)71-35-51(86)63(100)65(102)54(89)38-78)74-67(104)39(17-25-60(95)96)31-46(81)43(72-55(90)4-2)19-22-57(92)70-34-50(85)62(99)64(101)53(88)37-77;1-2-3-4-15(25)13-8-5-12(6-9-13)7-10-14-11-21-17-16(22-14)18(26)24-19(20)23-17;2*2-1-3/h39-40,42-44,48-54,62-65,68,76-78,83-89,99-102,105H,3-38H2,1-2H3,(H,69,91)(H,70,92)(H,71,93)(H,72,90)(H,73,103)(H,74,104)(H,75,94)(H,95,96)(H,97,98);5-6,8-9,11H,2-4,7,10H2,1H3,(H3,20,21,23,24,26);;/t39-,40-,42+,43+,44+,48+,49-,50+,51+,52-,53-,54-,62-,63-,64-,65-,68+;;;/m1.../s1
• InChIKey: KKYCQUGATVHDIQ-OQGZAIIOSA-N
• XLogP: -3.52
• TPSA: 832.93 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 40
• Rotatable Bonds: 74
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.28
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid?

The IUPAC name of 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid (CID 159164853) is 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid.

What is the SMILES notation for 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid?

The canonical SMILES for 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid is CCCCC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.CCCCCCCNC(=O)CCCCCCC(=O)CCSSCCCC(=O)[C@H](CCC(=O)N[C@@H](O)[C@H](O)C[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CC.O=C=O.O=C=O.

What is the InChIKey of 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid?

The InChIKey is KKYCQUGATVHDIQ-OQGZAIIOSA-N. The full InChI is InChI=1S/C68H119N7O30S2.C19H21N5O2.2CO2/c1-3-5-6-9-12-28-69-56(91)16-11-8-7-10-14-41(79)27-30-107-106-29-13-15-45(80)42(21-24-59(94)75-68(105)49(84)33-48(83)52(87)36-76)73-66(103)40(18-26-61(97)98)32-47(82)44(20-23-58(93)71-35-51(86)63(100)65(102)54(89)38-78)74-67(104)39(17-25-60(95)96)31-46(81)43(72-55(90)4-2)19-22-57(92)70-34-50(85)62(99)64(101)53(88)37-77;1-2-3-4-15(25)13-8-5-12(6-9-13)7-10-14-11-21-17-16(22-14)18(26)24-19(20)23-17;2*2-1-3/h39-40,42-44,48-54,62-65,68,76-78,83-89,99-102,105H,3-38H2,1-2H3,(H,69,91)(H,70,92)(H,71,93)(H,72,90)(H,73,103)(H,74,104)(H,75,94)(H,95,96)(H,97,98);5-6,8-9,11H,2-4,7,10H2,1H3,(H3,20,21,23,24,26);;/t39-,40-,42+,43+,44+,48+,49-,50+,51+,52-,53-,54-,62-,63-,64-,65-,68+;;;/m1.../s1.

What are the key properties of 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid?

2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid has a molecular weight of 2018.28 g/mol, XLogP of -3.52, 74 rotatable bonds, 26 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one;bis(carbon dioxide);(4R,7S)-4-[[(4S,7R)-9-carboxy-7-[[(4S)-8-[[10-(heptylamino)-3,10-dioxodecyl]disulfanyl]-1,5-dioxo-1-[[(1S,2R,4S,5R)-1,2,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-7-(propanoylamino)decanoic acid is sourced from PubChem (CID 159164853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).