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

C45H64N12O25 — CID 137204049

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137204049) has the molecular formula C45H64N12O25 and a molecular weight of 1173.07 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 137204049
• Molecular Formula: C45H64N12O25
• Molecular Weight: 1173.07 g/mol
• Exact Mass: 1172.41
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-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](CC(=O)O)NC(=O)[C@@H](NC(=O)CCC(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/C45H64N12O25/c1-15(31(69)32(70)22(61)12-58)49-39(76)20(8-26(65)66)52-42(79)29(36(74)34(72)24(63)14-60)55-40(77)21(9-27(67)68)53-41(78)28(35(73)33(71)23(62)13-59)54-25(64)7-6-19(44(81)82)51-38(75)16-2-4-17(5-3-16)47-10-18-11-48-37-30(50-18)43(80)57-45(46)56-37/h2-5,11,15,19-24,28-29,31-36,47,58-63,69-74H,6-10,12-14H2,1H3,(H,49,76)(H,51,75)(H,52,79)(H,53,78)(H,54,64)(H,55,77)(H,65,66)(H,67,68)(H,81,82)(H3,46,48,56,57,80)/t15-,19?,20+,21+,22-,23-,24-,28+,29+,31-,32-,33-,34-,35-,36-/m1/s1
• InChIKey: TVXXSTVKANBECG-PBLIGCKISA-N
• XLogP: -11.51
• TPSA: 638.84 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.07
LogP ≤ 5	-11.51
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 137204049) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-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](CC(=O)O)NC(=O)[C@@H](NC(=O)CCC(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 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is TVXXSTVKANBECG-PBLIGCKISA-N. The full InChI is InChI=1S/C45H64N12O25/c1-15(31(69)32(70)22(61)12-58)49-39(76)20(8-26(65)66)52-42(79)29(36(74)34(72)24(63)14-60)55-40(77)21(9-27(67)68)53-41(78)28(35(73)33(71)23(62)13-59)54-25(64)7-6-19(44(81)82)51-38(75)16-2-4-17(5-3-16)47-10-18-11-48-37-30(50-18)43(80)57-45(46)56-37/h2-5,11,15,19-24,28-29,31-36,47,58-63,69-74H,6-10,12-14H2,1H3,(H,49,76)(H,51,75)(H,52,79)(H,53,78)(H,54,64)(H,55,77)(H,65,66)(H,67,68)(H,81,82)(H3,46,48,56,57,80)/t15-,19?,20+,21+,22-,23-,24-,28+,29+,31-,32-,33-,34-,35-,36-/m1/s1.

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1173.07 g/mol, XLogP of -11.51, 34 rotatable bonds, 24 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2S)-3-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-oxopropan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137204049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).