2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid

C22H35F3N10O8S — CID 91028467

About 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid

2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid (PubChem CID 91028467) has the molecular formula C22H35F3N10O8S and a molecular weight of 656.64 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 91028467
• Molecular Formula: C22H35F3N10O8S
• Molecular Weight: 656.64 g/mol
• Exact Mass: 656.23
• IUPAC Name: 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H](CSCC(=O)OCCOCn1cnc2c1NC(N)NC2=O)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H34N10O6S.C2HF3O2/c1-11(17(33)27-12(15(21)32)3-2-4-25-19(22)23)7-37-8-13(31)36-6-5-35-10-30-9-26-14-16(30)28-20(24)29-18(14)34;3-2(4,5)1(6)7/h9,11-12,20,28H,2-8,10,24H2,1H3,(H2,21,32)(H,27,33)(H,29,34)(H4,22,23,25);(H,6,7)/t11-,12+,20?;/m0./s1
• InChIKey: WKLABKIVTOZHLJ-HRCMPSPLSA-N
• XLogP: -2.18
• TPSA: 294.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.64
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid (CID 91028467) is 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid is C[C@@H](CSCC(=O)OCCOCn1cnc2c1NC(N)NC2=O)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid?

The InChIKey is WKLABKIVTOZHLJ-HRCMPSPLSA-N. The full InChI is InChI=1S/C20H34N10O6S.C2HF3O2/c1-11(17(33)27-12(15(21)32)3-2-4-25-19(22)23)7-37-8-13(31)36-6-5-35-10-30-9-26-14-16(30)28-20(24)29-18(14)34;3-2(4,5)1(6)7/h9,11-12,20,28H,2-8,10,24H2,1H3,(H2,21,32)(H,27,33)(H,29,34)(H4,22,23,25);(H,6,7)/t11-,12+,20?;/m0./s1.

What are the key properties of 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid?

2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 656.64 g/mol, XLogP of -2.18, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-3-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-3-oxopropyl]sulfanylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91028467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).