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

C58H87N15O32S — CID 137204018

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137204018) has the molecular formula C58H87N15O32S and a molecular weight of 1538.47 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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 137204018
• Molecular Formula: C58H87N15O32S
• Molecular Weight: 1538.47 g/mol
• Exact Mass: 1537.54
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)N[C@H](C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](O)C(O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@@H](O)C(O)[C@H](O)CO)NC(=O)C(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
• InChI: InChI=1S/C58H87N15O32S/c1-19(62-50(95)35(44(90)40(86)27(78)14-74)68-31(82)8-7-24(55(100)101)65-49(94)21-3-5-22(6-4-21)60-12-23-13-61-48-39(64-23)54(99)73-58(59)72-48)9-32(83)69-37(46(92)42(88)29(80)16-76)52(97)66-25(56(102)103)11-34(85)71-36(45(91)41(87)28(79)15-75)51(96)63-20(2)10-33(84)70-38(47(93)43(89)30(81)17-77)53(98)67-26(18-106)57(104)105/h3-6,13,19-20,24-30,35-38,40-47,60,74-81,86-93,106H,7-12,14-18H2,1-2H3,(H,62,95)(H,63,96)(H,65,94)(H,66,97)(H,67,98)(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,100,101)(H,102,103)(H,104,105)(H3,59,61,72,73,99)/t19-,20-,24+,25+,26+,27-,28-,29-,30-,35?,36+,37+,38+,40-,41-,42?,43?,44-,45-,46-,47-/m1/s1
• InChIKey: FYRBCCIWSRRRDD-WCBVVXRZSA-N
• XLogP: -15.64
• TPSA: 807.06 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 35
• Rotatable Bonds: 46
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.47
LogP ≤ 5	-15.64
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 137204018) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is C[C@H](CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@H](C(=O)N[C@H](C)CC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](O)C(O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@@H](O)C(O)[C@H](O)CO)NC(=O)C(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.

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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FYRBCCIWSRRRDD-WCBVVXRZSA-N. The full InChI is InChI=1S/C58H87N15O32S/c1-19(62-50(95)35(44(90)40(86)27(78)14-74)68-31(82)8-7-24(55(100)101)65-49(94)21-3-5-22(6-4-21)60-12-23-13-61-48-39(64-23)54(99)73-58(59)72-48)9-32(83)69-37(46(92)42(88)29(80)16-76)52(97)66-25(56(102)103)11-34(85)71-36(45(91)41(87)28(79)15-75)51(96)63-20(2)10-33(84)70-38(47(93)43(89)30(81)17-77)53(98)67-26(18-106)57(104)105/h3-6,13,19-20,24-30,35-38,40-47,60,74-81,86-93,106H,7-12,14-18H2,1-2H3,(H,62,95)(H,63,96)(H,65,94)(H,66,97)(H,67,98)(H,68,82)(H,69,83)(H,70,84)(H,71,85)(H,100,101)(H,102,103)(H,104,105)(H3,59,61,72,73,99)/t19-,20-,24+,25+,26+,27-,28-,29-,30-,35?,36+,37+,38+,40-,41-,42?,43?,44-,45-,46-,47-/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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1538.47 g/mol, XLogP of -15.64, 46 rotatable bonds, 32 hydrogen bond donors, and 35 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-[[(2R)-4-[[(2S,3R,5R)-1-[[(1S)-1-carboxy-3-[[(2S,3R,4S,5R)-1-[[(2R)-4-[[(2S,3R,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]amino]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137204018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).