(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide

C60H97BF2N26O10 — CID 10351529

About (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10351529) has the molecular formula C60H97BF2N26O10 and a molecular weight of 1391.42 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 10351529
• Molecular Formula: C60H97BF2N26O10
• Molecular Weight: 1391.42 g/mol
• Exact Mass: 1390.79
• IUPAC Name: (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CC1=CC(C)=N/C1=C\c1ccc(CCC(=O)NCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1B(F)F
• InChI: InChI=1S/C60H97BF2N26O10/c1-34-30-35(2)83-42(34)31-37-20-19-36(89(37)61(62)63)21-22-43(90)73-23-7-3-4-8-24-74-51(94)38(14-10-26-76-57(65)66)85-53(96)40(16-12-28-78-59(69)70)87-54(97)41(17-13-29-79-60(71)72)86-52(95)39(15-11-27-77-58(67)68)84-44(91)18-6-5-9-25-75-55(98)48-46(92)47(93)56(99-48)88-33-82-45-49(64)80-32-81-50(45)88/h19-20,30-33,38-41,46-48,56,92-93H,3-18,21-29H2,1-2H3,(H,73,90)(H,74,94)(H,75,98)(H,84,91)(H,85,96)(H,86,95)(H,87,97)(H2,64,80,81)(H4,65,66,76)(H4,67,68,77)(H4,69,70,78)(H4,71,72,79)/b42-31-/t38-,39-,40-,41-,46-,47+,48-,56+/m0/s1
• InChIKey: WCQAZZXZMLAHBS-MRAQIINPSA-N
• XLogP: -3.38
• TPSA: 597.90 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.42
LogP ≤ 5	-3.38
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide (CID 10351529) is (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide is CC1=CC(C)=N/C1=C\c1ccc(CCC(=O)NCCCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1B(F)F.

What is the InChIKey of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is WCQAZZXZMLAHBS-MRAQIINPSA-N. The full InChI is InChI=1S/C60H97BF2N26O10/c1-34-30-35(2)83-42(34)31-37-20-19-36(89(37)61(62)63)21-22-43(90)73-23-7-3-4-8-24-74-51(94)38(14-10-26-76-57(65)66)85-53(96)40(16-12-28-78-59(69)70)87-54(97)41(17-13-29-79-60(71)72)86-52(95)39(15-11-27-77-58(67)68)84-44(91)18-6-5-9-25-75-55(98)48-46(92)47(93)56(99-48)88-33-82-45-49(64)80-32-81-50(45)88/h19-20,30-33,38-41,46-48,56,92-93H,3-18,21-29H2,1-2H3,(H,73,90)(H,74,94)(H,75,98)(H,84,91)(H,85,96)(H,86,95)(H,87,97)(H2,64,80,81)(H4,65,66,76)(H4,67,68,77)(H4,69,70,78)(H4,71,72,79)/b42-31-/t38-,39-,40-,41-,46-,47+,48-,56+/m0/s1.

What are the key properties of (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 1391.42 g/mol, XLogP of -3.38, 44 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[6-[3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanoylamino]hexylamino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10351529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).