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

C56H82N10O29S — CID 159077066

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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]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-[[(2S,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid (PubChem CID 159077066) has the molecular formula C56H82N10O29S and a molecular weight of 1391.38 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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid
• PubChem CID: 159077066
• Molecular Formula: C56H82N10O29S
• Molecular Weight: 1391.38 g/mol
• Exact Mass: 1390.50
• 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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid
• SMILES: C[C@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](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)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)C[C@@H](CS)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C56H82N10O29S/c1-20(49(87)63-38(47(86)45(84)36(78)18-70)32(74)10-23(19-96)54(92)93)9-31(73)37(46(85)44(83)35(77)17-69)64-52(90)28(41(80)43(82)34(76)16-68)12-30(72)21(2)60-51(89)27(40(79)42(81)33(75)15-67)11-26(71)7-8-29(55(94)95)62-50(88)22-3-5-24(6-4-22)58-13-25-14-59-48-39(61-25)53(91)66-56(57)65-48/h3-6,14,20-21,23,27-29,33-38,40-47,58,67-70,75-86,96H,7-13,15-19H2,1-2H3,(H,60,89)(H,62,88)(H,63,87)(H,64,90)(H,92,93)(H,94,95)(H3,57,59,65,66,91)/t20-,21+,23+,27+,28+,29+,33-,34-,35-,36-,37-,38-,40-,41-,42-,43-,44-,45-,46-,47-/m1/s1
• InChIKey: XTHBMSLBWVTVRY-MQWAJMQVSA-N
• XLogP: -11.02
• TPSA: 692.54 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.38
LogP ≤ 5	-11.02
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	33

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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid (CID 159077066) 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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid is C[C@H](CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)[C@@H](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)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)C[C@@H](CS)C(=O)O)[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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid?

The InChIKey is XTHBMSLBWVTVRY-MQWAJMQVSA-N. The full InChI is InChI=1S/C56H82N10O29S/c1-20(49(87)63-38(47(86)45(84)36(78)18-70)32(74)10-23(19-96)54(92)93)9-31(73)37(46(85)44(83)35(77)17-69)64-52(90)28(41(80)43(82)34(76)16-68)12-30(72)21(2)60-51(89)27(40(79)42(81)33(75)15-67)11-26(71)7-8-29(55(94)95)62-50(88)22-3-5-24(6-4-22)58-13-25-14-59-48-39(61-25)53(91)66-56(57)65-48/h3-6,14,20-21,23,27-29,33-38,40-47,58,67-70,75-86,96H,7-13,15-19H2,1-2H3,(H,60,89)(H,62,88)(H,63,87)(H,64,90)(H,92,93)(H,94,95)(H3,57,59,65,66,91)/t20-,21+,23+,27+,28+,29+,33-,34-,35-,36-,37-,38-,40-,41-,42-,43-,44-,45-,46-,47-/m1/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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]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-[[(2S,5S,6R,7S,8R)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid has a molecular weight of 1391.38 g/mol, XLogP of -11.02, 44 rotatable bonds, 26 hydrogen bond donors, and 33 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)-5-[[(2R,5S,6R,7S,8R)-1-[[(2R,3S,4R,5S,8R)-8-carboxy-1,2,3,4-tetrahydroxy-6-oxo-9-sulfanylnonan-5-yl]amino]-6,7,8,9-tetrahydroxy-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-6,7,8,9-tetrahydroxy-3-oxononan-2-yl]carbamoyl]-8,9,10,11-tetrahydroxy-5-oxoundecanoic acid is sourced from PubChem (CID 159077066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).