(2S,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-(methyldisulfanyl)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

C69H103N13O34S2 — CID 159480014

About (2S,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-(methyldisulfanyl)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

(2S,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-(methyldisulfanyl)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 (PubChem CID 159480014) has the molecular formula C69H103N13O34S2 and a molecular weight of 1722.77 g/mol. Its IUPAC name is (2S,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-(methyldisulfanyl)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.

Molecular Properties

• Compound Name: (2S,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-(methyldisulfanyl)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
• PubChem CID: 159480014
• Molecular Formula: C69H103N13O34S2
• Molecular Weight: 1722.77 g/mol
• Exact Mass: 1721.62
• IUPAC Name: (2S,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-(methyldisulfanyl)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
• SMILES: CSSC[C@@H](NC(=O)C(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/C69H103N13O34S2/c1-117-118-29-40(68(115)116)80-65(111)33(6-15-51(97)74-25-45(91)57(104)60(107)48(94)28-85)20-42(88)38(12-17-53(100)101)78-64(110)32(5-14-50(96)73-24-44(90)56(103)59(106)47(93)27-84)19-41(87)37(11-16-52(98)99)77-63(109)31(4-13-49(95)72-23-43(89)55(102)58(105)46(92)26-83)18-36(86)9-10-39(67(113)114)79-62(108)30-2-7-34(8-3-30)71-21-35-22-75-61-54(76-35)66(112)82-69(70)81-61/h2-3,7-8,22,31-33,37-40,43-48,55-60,71,83-85,89-94,102-107H,4-6,9-21,23-29H2,1H3,(H,72,95)(H,73,96)(H,74,97)(H,77,109)(H,78,110)(H,79,108)(H,80,111)(H,98,99)(H,100,101)(H,113,114)(H,115,116)(H3,70,75,81,82,112)/t31?,32-,33?,37-,38-,39+,40-,43+,44+,45+,46-,47-,48-,55-,56-,57-,58-,59-,60-/m1/s1
• InChIKey: BYCOZKFPJSTGAP-ZNZKTGDUSA-N
• XLogP: -10.13
• TPSA: 817.14 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 37
• Rotatable Bonds: 60
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.77
LogP ≤ 5	-10.13
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,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-(methyldisulfanyl)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?

The IUPAC name of (2S,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-(methyldisulfanyl)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 (CID 159480014) is (2S,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-(methyldisulfanyl)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.

What is the SMILES notation for (2S,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-(methyldisulfanyl)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?

The canonical SMILES for (2S,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-(methyldisulfanyl)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 is CSSC[C@@H](NC(=O)C(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 (2S,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-(methyldisulfanyl)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?

The InChIKey is BYCOZKFPJSTGAP-ZNZKTGDUSA-N. The full InChI is InChI=1S/C69H103N13O34S2/c1-117-118-29-40(68(115)116)80-65(111)33(6-15-51(97)74-25-45(91)57(104)60(107)48(94)28-85)20-42(88)38(12-17-53(100)101)78-64(110)32(5-14-50(96)73-24-44(90)56(103)59(106)47(93)27-84)19-41(87)37(11-16-52(98)99)77-63(109)31(4-13-49(95)72-23-43(89)55(102)58(105)46(92)26-83)18-36(86)9-10-39(67(113)114)79-62(108)30-2-7-34(8-3-30)71-21-35-22-75-61-54(76-35)66(112)82-69(70)81-61/h2-3,7-8,22,31-33,37-40,43-48,55-60,71,83-85,89-94,102-107H,4-6,9-21,23-29H2,1H3,(H,72,95)(H,73,96)(H,74,97)(H,77,109)(H,78,110)(H,79,108)(H,80,111)(H,98,99)(H,100,101)(H,113,114)(H,115,116)(H3,70,75,81,82,112)/t31?,32-,33?,37-,38-,39+,40-,43+,44+,45+,46-,47-,48-,55-,56-,57-,58-,59-,60-/m1/s1.

What are the key properties of (2S,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-(methyldisulfanyl)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?

(2S,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-(methyldisulfanyl)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 has a molecular weight of 1722.77 g/mol, XLogP of -10.13, 60 rotatable bonds, 29 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,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-(methyldisulfanyl)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 is sourced from PubChem (CID 159480014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).