(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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

C89H122N14O36S2 — CID 160850141

About (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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 160850141) has the molecular formula C89H122N14O36S2 and a molecular weight of 2028.15 g/mol. Its IUPAC name is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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: 160850141
• Molecular Formula: C89H122N14O36S2
• Molecular Weight: 2028.15 g/mol
• Exact Mass: 2026.76
• IUPAC Name: (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)CC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C89H122N14O36S2/c90-89-102-81-74(86(135)103-89)97-48(32-96-81)31-91-47-14-9-42(10-15-47)82(131)100-57(88(138)139)17-16-49(107)27-43(11-20-68(117)93-34-62(111)75(125)78(128)65(114)37-104)83(132)98-55(18-23-72(121)122)59(108)28-44(12-21-69(118)94-35-63(112)76(126)79(129)66(115)38-105)84(133)99-56(19-24-73(123)124)60(109)29-45(13-22-70(119)95-36-64(113)77(127)80(130)67(116)39-106)85(134)101-58(61(110)30-46(40-140)87(136)137)33-92-71(120)25-26-141-41-54-52-7-3-1-5-50(52)51-6-2-4-8-53(51)54/h1-10,14-15,32,43-46,54-58,62-67,75-80,91,104-106,111-116,125-130,140H,11-13,16-31,33-41H2,(H,92,120)(H,93,117)(H,94,118)(H,95,119)(H,98,132)(H,99,133)(H,100,131)(H,101,134)(H,121,122)(H,123,124)(H,136,137)(H,138,139)(H3,90,96,102,103,135)/t43-,44-,45-,46?,55+,56+,57+,58+,62+,63+,64+,65-,66-,67-,75-,76-,77-,78-,79-,80-/m1/s1
• InChIKey: SJDPPWKYFOUBEB-JOHGDJMVSA-N
• XLogP: -7.58
• TPSA: 863.31 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 39
• Rotatable Bonds: 68
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.15
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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 160850141) is (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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 Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)CC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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 SJDPPWKYFOUBEB-JOHGDJMVSA-N. The full InChI is InChI=1S/C89H122N14O36S2/c90-89-102-81-74(86(135)103-89)97-48(32-96-81)31-91-47-14-9-42(10-15-47)82(131)100-57(88(138)139)17-16-49(107)27-43(11-20-68(117)93-34-62(111)75(125)78(128)65(114)37-104)83(132)98-55(18-23-72(121)122)59(108)28-44(12-21-69(118)94-35-63(112)76(126)79(129)66(115)38-105)84(133)99-56(19-24-73(123)124)60(109)29-45(13-22-70(119)95-36-64(113)77(127)80(130)67(116)39-106)85(134)101-58(61(110)30-46(40-140)87(136)137)33-92-71(120)25-26-141-41-54-52-7-3-1-5-50(52)51-6-2-4-8-53(51)54/h1-10,14-15,32,43-46,54-58,62-67,75-80,91,104-106,111-116,125-130,140H,11-13,16-31,33-41H2,(H,92,120)(H,93,117)(H,94,118)(H,95,119)(H,98,132)(H,99,133)(H,100,131)(H,101,134)(H,121,122)(H,123,124)(H,136,137)(H,138,139)(H3,90,96,102,103,135)/t43-,44-,45-,46?,55+,56+,57+,58+,62+,63+,64+,65-,66-,67-,75-,76-,77-,78-,79-,80-/m1/s1.

What are the key properties of (2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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 2028.15 g/mol, XLogP of -7.58, 68 rotatable bonds, 31 hydrogen bond donors, and 39 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-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(2S)-5-carboxy-1-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-3-oxo-6-sulfanylhexan-2-yl]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 160850141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).