[(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate

C19H27N7O6+2 — CID 147649272

IUPAC[(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2C[N+]3=C(N)N[C@@H](COC(N)=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc1C
InChIInChI=1S/C19H25N7O6/c1-8-3-4-10(5-9(8)2)14(27)32-12-6-26-16(21)23-11(7-31-17(22)28)13-18(26,19(12,29)30)25-15(20)24-13/h3-5,11-13,29-30H,6-7H2,1-2H3,(H7,20,21,22,23,24,25,28)/p+2/t11-,12-,13-,18-/m0/s1
InChIKeyPPOKBDZNHJIPBX-RSLFNQERSA-P
MW449.47 g/mol
LogP-5.02
Rot. Bonds4

About [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate

[(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate (PubChem CID 147649272) has the molecular formula C19H27N7O6+2 and a molecular weight of 449.47 g/mol. Its IUPAC name is [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate
PubChem CID147649272
Molecular FormulaC19H27N7O6+2
Molecular Weight449.47 g/mol
Exact Mass449.20
IUPAC Name[(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2C[N+]3=C(N)N[C@@H](COC(N)=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc1C
InChIInChI=1S/C19H25N7O6/c1-8-3-4-10(5-9(8)2)14(27)32-12-6-26-16(21)23-11(7-31-17(22)28)13-18(26,19(12,29)30)25-15(20)24-13/h3-5,11-13,29-30H,6-7H2,1-2H3,(H7,20,21,22,23,24,25,28)/p+2/t11-,12-,13-,18-/m0/s1
InChIKeyPPOKBDZNHJIPBX-RSLFNQERSA-P
XLogP-5.02
TPSA212.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 5-5.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate?
The IUPAC name of [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate (CID 147649272) is [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate.
What is the SMILES notation for [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate?
The canonical SMILES for [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@H]2C[N+]3=C(N)N[C@@H](COC(N)=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc1C.
What is the InChIKey of [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate?
The InChIKey is PPOKBDZNHJIPBX-RSLFNQERSA-P. The full InChI is InChI=1S/C19H25N7O6/c1-8-3-4-10(5-9(8)2)14(27)32-12-6-26-16(21)23-11(7-31-17(22)28)13-18(26,19(12,29)30)25-15(20)24-13/h3-5,11-13,29-30H,6-7H2,1-2H3,(H7,20,21,22,23,24,25,28)/p+2/t11-,12-,13-,18-/m0/s1.
What are the key properties of [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate?
[(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate has a molecular weight of 449.47 g/mol, XLogP of -5.02, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9S,10aS)-2,6-diamino-4-(carbamoyloxymethyl)-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl] 3,4-dimethylbenzoate is sourced from PubChem (CID 147649272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).