(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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

C54H78N14O33S — CID 147176326

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 147176326) has the molecular formula C54H78N14O33S and a molecular weight of 1483.35 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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: 147176326
• Molecular Formula: C54H78N14O33S
• Molecular Weight: 1483.35 g/mol
• Exact Mass: 1482.46
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)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(O)[C@H](O)CO)[C@@H](O)C(O)[C@H](O)CO)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C54H78N14O33S/c55-54-67-43-34(51(97)68-54)58-18(10-57-43)9-56-17-3-1-16(2-4-17)44(90)59-19(52(98)99)5-6-27(77)63-30(39(86)35(82)23(73)11-69)47(93)60-20(7-28(78)79)46(92)65-33(42(89)38(85)26(76)14-72)50(96)66-32(41(88)37(84)25(75)13-71)48(94)61-21(8-29(80)81)45(91)64-31(40(87)36(83)24(74)12-70)49(95)62-22(15-102)53(100)101/h1-4,10,19-26,30-33,35-42,56,69-76,82-89,102H,5-9,11-15H2,(H,59,90)(H,60,93)(H,61,94)(H,62,95)(H,63,77)(H,64,91)(H,65,92)(H,66,96)(H,78,79)(H,80,81)(H,98,99)(H,100,101)(H3,55,57,67,68,97)/t19-,20-,21-,22-,23+,24+,25+,26+,30-,31-,32-,33-,35?,36+,37+,38?,39+,40+,41+,42+/m0/s1
• InChIKey: BYSHTUOLOZHJQG-RYMMCZMRSA-N
• XLogP: -16.47
• TPSA: 815.26 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 35
• Rotatable Bonds: 44
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.35
LogP ≤ 5	-16.47
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,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 147176326) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)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(O)[C@H](O)CO)[C@@H](O)C(O)[C@H](O)CO)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 BYSHTUOLOZHJQG-RYMMCZMRSA-N. The full InChI is InChI=1S/C54H78N14O33S/c55-54-67-43-34(51(97)68-54)58-18(10-57-43)9-56-17-3-1-16(2-4-17)44(90)59-19(52(98)99)5-6-27(77)63-30(39(86)35(82)23(73)11-69)47(93)60-20(7-28(78)79)46(92)65-33(42(89)38(85)26(76)14-72)50(96)66-32(41(88)37(84)25(75)13-71)48(94)61-21(8-29(80)81)45(91)64-31(40(87)36(83)24(74)12-70)49(95)62-22(15-102)53(100)101/h1-4,10,19-26,30-33,35-42,56,69-76,82-89,102H,5-9,11-15H2,(H,59,90)(H,60,93)(H,61,94)(H,62,95)(H,63,77)(H,64,91)(H,65,92)(H,66,96)(H,78,79)(H,80,81)(H,98,99)(H,100,101)(H3,55,57,67,68,97)/t19-,20-,21-,22-,23+,24+,25+,26+,30-,31-,32-,33-,35?,36+,37+,38?,39+,40+,41+,42+/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S,3R,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 1483.35 g/mol, XLogP of -16.47, 44 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,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,5R)-1-[[(2S,3R,4S,5R)-1-[[(2S)-3-carboxy-1-[[(2S,3R,4S,5R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]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]-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 147176326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).