(2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane

C76H117N13O36S2 — CID 161279449

About (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane

(2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane (PubChem CID 161279449) has the molecular formula C76H117N13O36S2 and a molecular weight of 1852.96 g/mol. Its IUPAC name is (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane.

Molecular Properties

• Compound Name: (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
• PubChem CID: 161279449
• Molecular Formula: C76H117N13O36S2
• Molecular Weight: 1852.96 g/mol
• Exact Mass: 1851.72
• IUPAC Name: (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
• SMILES: C.CC(C)(C)C(=O)OCCSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C75H113N13O36S2.CH4/c1-75(2,3)73(123)124-20-21-125-126-33-44(72(121)122)86-69(117)37(8-17-55(103)80-29-49(97)61(110)64(113)52(100)32-91)24-46(94)42(14-19-57(106)107)84-68(116)36(7-16-54(102)79-28-48(96)60(109)63(112)51(99)31-90)23-45(93)41(13-18-56(104)105)83-67(115)35(6-15-53(101)78-27-47(95)59(108)62(111)50(98)30-89)22-40(92)11-12-43(71(119)120)85-66(114)34-4-9-38(10-5-34)77-25-39-26-81-65-58(82-39)70(118)88-74(76)87-65;/h4-5,9-10,26,35-37,41-44,47-52,59-64,77,89-91,95-100,108-113H,6-8,11-25,27-33H2,1-3H3,(H,78,101)(H,79,102)(H,80,103)(H,83,115)(H,84,116)(H,85,114)(H,86,117)(H,104,105)(H,106,107)(H,119,120)(H,121,122)(H3,76,81,87,88,118);1H4/t35?,36-,37-,41-,42-,43-,44-,47+,48+,49+,50-,51-,52-,59-,60-,61-,62-,63-,64-;/m1./s1
• InChIKey: VEWPRCKOMSNSDD-APBOETSYSA-N
• XLogP: -8.53
• TPSA: 843.44 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 39
• Rotatable Bonds: 63
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1852.96
LogP ≤ 5	-8.53
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?

The IUPAC name of (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane (CID 161279449) is (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane.

What is the SMILES notation for (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?

The canonical SMILES for (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane is C.CC(C)(C)C(=O)OCCSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?

The InChIKey is VEWPRCKOMSNSDD-APBOETSYSA-N. The full InChI is InChI=1S/C75H113N13O36S2.CH4/c1-75(2,3)73(123)124-20-21-125-126-33-44(72(121)122)86-69(117)37(8-17-55(103)80-29-49(97)61(110)64(113)52(100)32-91)24-46(94)42(14-19-57(106)107)84-68(116)36(7-16-54(102)79-28-48(96)60(109)63(112)51(99)31-90)23-45(93)41(13-18-56(104)105)83-67(115)35(6-15-53(101)78-27-47(95)59(108)62(111)50(98)30-89)22-40(92)11-12-43(71(119)120)85-66(114)34-4-9-38(10-5-34)77-25-39-26-81-65-58(82-39)70(118)88-74(76)87-65;/h4-5,9-10,26,35-37,41-44,47-52,59-64,77,89-91,95-100,108-113H,6-8,11-25,27-33H2,1-3H3,(H,78,101)(H,79,102)(H,80,103)(H,83,115)(H,84,116)(H,85,114)(H,86,117)(H,104,105)(H,106,107)(H,119,120)(H,121,122)(H3,76,81,87,88,118);1H4/t35?,36-,37-,41-,42-,43-,44-,47+,48+,49+,50-,51-,52-,59-,60-,61-,62-,63-,64-;/m1./s1.

What are the key properties of (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane?

(2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane has a molecular weight of 1852.96 g/mol, XLogP of -8.53, 63 rotatable bonds, 29 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane is sourced from PubChem (CID 161279449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).