(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C46H66N12O25 — CID 137204050

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137204050) has the molecular formula C46H66N12O25 and a molecular weight of 1187.09 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 137204050
• Molecular Formula: C46H66N12O25
• Molecular Weight: 1187.09 g/mol
• Exact Mass: 1186.43
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C46H66N12O25/c1-16(32(70)33(71)23(62)13-59)50-41(78)22(10-28(68)69)54-43(80)30(37(75)35(73)25(64)15-61)56-40(77)20(7-9-27(66)67)52-42(79)29(36(74)34(72)24(63)14-60)55-26(65)8-6-21(45(82)83)53-39(76)17-2-4-18(5-3-17)48-11-19-12-49-38-31(51-19)44(81)58-46(47)57-38/h2-5,12,16,20-25,29-30,32-37,48,59-64,70-75H,6-11,13-15H2,1H3,(H,50,78)(H,52,79)(H,53,76)(H,54,80)(H,55,65)(H,56,77)(H,66,67)(H,68,69)(H,82,83)(H3,47,49,57,58,81)/t16-,20+,21+,22+,23-,24-,25-,29+,30+,32-,33-,34-,35-,36-,37-/m1/s1
• InChIKey: QSNKDPQPUHSVGX-XHIGPFESSA-N
• XLogP: -11.12
• TPSA: 638.84 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.09
LogP ≤ 5	-11.12
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 137204050) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is QSNKDPQPUHSVGX-XHIGPFESSA-N. The full InChI is InChI=1S/C46H66N12O25/c1-16(32(70)33(71)23(62)13-59)50-41(78)22(10-28(68)69)54-43(80)30(37(75)35(73)25(64)15-61)56-40(77)20(7-9-27(66)67)52-42(79)29(36(74)34(72)24(63)14-60)55-26(65)8-6-21(45(82)83)53-39(76)17-2-4-18(5-3-17)48-11-19-12-49-38-31(51-19)44(81)58-46(47)57-38/h2-5,12,16,20-25,29-30,32-37,48,59-64,70-75H,6-11,13-15H2,1H3,(H,50,78)(H,52,79)(H,53,76)(H,54,80)(H,55,65)(H,56,77)(H,66,67)(H,68,69)(H,82,83)(H3,47,49,57,58,81)/t16-,20+,21+,22+,23-,24-,25-,29+,30+,32-,33-,34-,35-,36-,37-/m1/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1187.09 g/mol, XLogP of -11.12, 35 rotatable bonds, 24 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-4-carboxy-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-oxo-1-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyhexan-2-yl]amino]propan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137204050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).