[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate

C17H21FN6O5 — CID 123554914

IUPAC[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate
SMILESCC1(O)C(OC(=O)c2ccccc2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C321
InChIInChI=1S/C17H21FN6O5/c1-16(27)11(29-13(26)8-4-2-3-5-9(8)18)6-23-14(19)21-10(7-25)12-17(16,23)24(28)15(20)22-12/h2-5,10-12,25,27-28H,6-7H2,1H3,(H2,19,21)(H2,20,22)
InChIKeyZRADXXKTQBQRDP-UHFFFAOYSA-N
MW408.39 g/mol
LogP-1.81
Rot. Bonds3

About [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate

[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate (PubChem CID 123554914) has the molecular formula C17H21FN6O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate
PubChem CID123554914
Molecular FormulaC17H21FN6O5
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate
SMILESCC1(O)C(OC(=O)c2ccccc2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C321
InChIInChI=1S/C17H21FN6O5/c1-16(27)11(29-13(26)8-4-2-3-5-9(8)18)6-23-14(19)21-10(7-25)12-17(16,23)24(28)15(20)22-12/h2-5,10-12,25,27-28H,6-7H2,1H3,(H2,19,21)(H2,20,22)
InChIKeyZRADXXKTQBQRDP-UHFFFAOYSA-N
XLogP-1.81
TPSA170.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate?
The IUPAC name of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate (CID 123554914) is [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate.
What is the SMILES notation for [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate?
The canonical SMILES for [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate is CC1(O)C(OC(=O)c2ccccc2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C321.
What is the InChIKey of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate?
The InChIKey is ZRADXXKTQBQRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O5/c1-16(27)11(29-13(26)8-4-2-3-5-9(8)18)6-23-14(19)21-10(7-25)12-17(16,23)24(28)15(20)22-12/h2-5,10-12,25,27-28H,6-7H2,1H3,(H2,19,21)(H2,20,22).
What are the key properties of [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate?
[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate has a molecular weight of 408.39 g/mol, XLogP of -1.81, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2-fluorobenzoate is sourced from PubChem (CID 123554914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).