[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)

C14H19F6N7O9 — CID 135900254

About [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)

[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 135900254) has the molecular formula C14H19F6N7O9 and a molecular weight of 543.33 g/mol. Its IUPAC name is [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 135900254
• Molecular Formula: C14H19F6N7O9
• Molecular Weight: 543.33 g/mol
• Exact Mass: 543.11
• IUPAC Name: [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC(=O)OC[C@@H]1N=C(N)N2C[C@H](O)C(O)(O)[C@@]23NC(N)=N[C@@H]13.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C10H17N7O5.2C2HF3O2/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6;2*3-2(4,5)1(6)7/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16);2*(H,6,7)/t3-,4-,5-,9-;;/m0../s1
• InChIKey: OSWIYICLESIYDG-SXPQGTMESA-N
• XLogP: -3.61
• TPSA: 279.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	543.33
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid) (CID 135900254) is [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid) is NC(=O)OC[C@@H]1N=C(N)N2C[C@H](O)C(O)(O)[C@@]23NC(N)=N[C@@H]13.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OSWIYICLESIYDG-SXPQGTMESA-N. The full InChI is InChI=1S/C10H17N7O5.2C2HF3O2/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6;2*3-2(4,5)1(6)7/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16);2*(H,6,7)/t3-,4-,5-,9-;;/m0../s1.

What are the key properties of [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid)?

[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.33 g/mol, XLogP of -3.61, 2 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 135900254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).