(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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid

C68H103N13O34S — CID 157480624

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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid (PubChem CID 157480624) has the molecular formula C68H103N13O34S and a molecular weight of 1678.70 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
• PubChem CID: 157480624
• Molecular Formula: C68H103N13O34S
• Molecular Weight: 1678.70 g/mol
• Exact Mass: 1677.65
• 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid
• SMILES: CCN1CCN(CC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CC(C(=O)NC(CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)CC1.CCNC(=O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=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
• InChI: InChI=1S/C39H53N9O18.C29H50N4O16S/c1-2-41-35(62)21(30(58)32(60)26(54)15-50)10-24(52)23(11-27(55)56)46-36(63)20(29(57)31(59)25(53)14-49)9-19(51)7-8-22(38(65)66)45-34(61)16-3-5-17(6-4-16)42-12-18-13-43-33-28(44-18)37(64)48-39(40)47-33;1-2-32-3-5-33(6-4-32)10-14(36)7-15(23(42)25(44)20(38)11-34)27(46)30-17(9-22(40)41)19(37)8-16(24(43)26(45)21(39)12-35)28(47)31-18(13-50)29(48)49/h3-6,13,20-23,25-26,29-32,42,49-50,53-54,57-60H,2,7-12,14-15H2,1H3,(H,41,62)(H,45,61)(H,46,63)(H,55,56)(H,65,66)(H3,40,43,47,48,64);15-18,20-21,23-26,34-35,38-39,42-45,50H,2-13H2,1H3,(H,30,46)(H,31,47)(H,40,41)(H,48,49)/t20?,21-,22-,23-,25+,26+,29+,30+,31+,32+;15-,16?,17-,18?,20+,21+,23+,24+,25+,26+/m00/s1
• InChIKey: BWCPLNSLHOZXIE-DHMWWACYSA-N
• XLogP: -12.35
• TPSA: 802.72 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 38
• Rotatable Bonds: 52
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.70
LogP ≤ 5	-12.35
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	38

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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid (CID 157480624) 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid is CCN1CCN(CC(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CC(C(=O)NC(CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO)CC1.CCNC(=O)[C@@H](CC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=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.

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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid?

The InChIKey is BWCPLNSLHOZXIE-DHMWWACYSA-N. The full InChI is InChI=1S/C39H53N9O18.C29H50N4O16S/c1-2-41-35(62)21(30(58)32(60)26(54)15-50)10-24(52)23(11-27(55)56)46-36(63)20(29(57)31(59)25(53)14-49)9-19(51)7-8-22(38(65)66)45-34(61)16-3-5-17(6-4-16)42-12-18-13-43-33-28(44-18)37(64)48-39(40)47-33;1-2-32-3-5-33(6-4-32)10-14(36)7-15(23(42)25(44)20(38)11-34)27(46)30-17(9-22(40)41)19(37)8-16(24(43)26(45)21(39)12-35)28(47)31-18(13-50)29(48)49/h3-6,13,20-23,25-26,29-32,42,49-50,53-54,57-60H,2,7-12,14-15H2,1H3,(H,41,62)(H,45,61)(H,46,63)(H,55,56)(H,65,66)(H3,40,43,47,48,64);15-18,20-21,23-26,34-35,38-39,42-45,50H,2-13H2,1H3,(H,30,46)(H,31,47)(H,40,41)(H,48,49)/t20?,21-,22-,23-,25+,26+,29+,30+,31+,32+;15-,16?,17-,18?,20+,21+,23+,24+,25+,26+/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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid has a molecular weight of 1678.70 g/mol, XLogP of -12.35, 52 rotatable bonds, 29 hydrogen bond donors, and 38 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-(ethylcarbamoyl)-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid;(3S,6S,7R,8S,9R)-6-[(1-carboxy-2-sulfanylethyl)carbamoyl]-3-[[(2S,3R,4S,5R)-2-[3-(4-ethylpiperazin-1-yl)-2-oxopropyl]-3,4,5,6-tetrahydroxyhexanoyl]amino]-7,8,9,10-tetrahydroxy-4-oxodecanoic acid is sourced from PubChem (CID 157480624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).