(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid

C69H89N17O32S2 — CID 157239873

About (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid

(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid (PubChem CID 157239873) has the molecular formula C69H89N17O32S2 and a molecular weight of 1732.69 g/mol. Its IUPAC name is (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid
• PubChem CID: 157239873
• Molecular Formula: C69H89N17O32S2
• Molecular Weight: 1732.69 g/mol
• Exact Mass: 1731.53
• IUPAC Name: (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CC(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(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)C[C@H](C(=O)N[C@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C40H53N9O20S.C29H36N8O12S/c41-40-48-33-28(37(65)49-40)44-17(11-43-33)10-42-16-3-1-15(2-4-16)34(62)45-21(38(66)67)6-5-18(52)7-19(29(58)31(60)25(54)12-50)35(63)46-22(9-27(56)57)24(53)8-20(30(59)32(61)26(55)13-51)36(64)47-23(14-70)39(68)69;30-29-36-23-20(26(45)37-29)33-14(9-32-23)8-31-13-3-1-12(2-4-13)24(43)34-17(27(46)47)6-5-15(39)7-16(21(41)22(42)19(40)10-38)25(44)35-18(11-50)28(48)49/h1-4,11,19-23,25-26,29-32,42,50-51,54-55,58-61,70H,5-10,12-14H2,(H,45,62)(H,46,63)(H,47,64)(H,56,57)(H,66,67)(H,68,69)(H3,41,43,48,49,65);1-4,9,16-19,21-22,31,38,40-42,50H,5-8,10-11H2,(H,34,43)(H,35,44)(H,46,47)(H,48,49)(H3,30,32,36,37,45)/t19-,20?,21-,22-,23+,25+,26+,29+,30+,31+,32+;16-,17-,18+,19+,21+,22+/m00/s1
• InChIKey: AVBVKZVVWGCWNL-MUOVMHHZSA-N
• XLogP: -9.35
• TPSA: 845.13 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 39
• Rotatable Bonds: 49
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.69
LogP ≤ 5	-9.35
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

The IUPAC name of (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid (CID 157239873) is (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid.

What is the SMILES notation for (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

The canonical SMILES for (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CC(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(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)C[C@H](C(=O)N[C@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

The InChIKey is AVBVKZVVWGCWNL-MUOVMHHZSA-N. The full InChI is InChI=1S/C40H53N9O20S.C29H36N8O12S/c41-40-48-33-28(37(65)49-40)44-17(11-43-33)10-42-16-3-1-15(2-4-16)34(62)45-21(38(66)67)6-5-18(52)7-19(29(58)31(60)25(54)12-50)35(63)46-22(9-27(56)57)24(53)8-20(30(59)32(61)26(55)13-51)36(64)47-23(14-70)39(68)69;30-29-36-23-20(26(45)37-29)33-14(9-32-23)8-31-13-3-1-12(2-4-13)24(43)34-17(27(46)47)6-5-15(39)7-16(21(41)22(42)19(40)10-38)25(44)35-18(11-50)28(48)49/h1-4,11,19-23,25-26,29-32,42,50-51,54-55,58-61,70H,5-10,12-14H2,(H,45,62)(H,46,63)(H,47,64)(H,56,57)(H,66,67)(H,68,69)(H3,41,43,48,49,65);1-4,9,16-19,21-22,31,38,40-42,50H,5-8,10-11H2,(H,34,43)(H,35,44)(H,46,47)(H,48,49)(H3,30,32,36,37,45)/t19-,20?,21-,22-,23+,25+,26+,29+,30+,31+,32+;16-,17-,18+,19+,21+,22+/m00/s1.

What are the key properties of (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid has a molecular weight of 1732.69 g/mol, XLogP of -9.35, 49 rotatable bonds, 30 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(2S,5S,6R,7S,8R)-1-carboxy-5-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(2S,7S,8R,9S,10R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid is sourced from PubChem (CID 157239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).