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

C17H20F2N6O5 — CID 123231348

IUPAC[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2,3-difluorobenzoate
SMILESCC1(O)C(OC(=O)c2cccc(F)c2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C321
InChIInChI=1S/C17H20F2N6O5/c1-16(28)10(30-13(27)7-3-2-4-8(18)11(7)19)5-24-14(20)22-9(6-26)12-17(16,24)25(29)15(21)23-12/h2-4,9-10,12,26,28-29H,5-6H2,1H3,(H2,20,22)(H2,21,23)
InChIKeyJYWLHNVLWUQJPW-UHFFFAOYSA-N
MW426.38 g/mol
LogP-1.67
Rot. Bonds3

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

[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2,3-difluorobenzoate (PubChem CID 123231348) has the molecular formula C17H20F2N6O5 and a molecular weight of 426.38 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] 2,3-difluorobenzoate.

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] 2,3-difluorobenzoate
PubChem CID123231348
Molecular FormulaC17H20F2N6O5
Molecular Weight426.38 g/mol
Exact Mass426.15
IUPAC Name[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2,3-difluorobenzoate
SMILESCC1(O)C(OC(=O)c2cccc(F)c2F)CN2C(N)=NC(CO)C3N=C(N)N(O)C321
InChIInChI=1S/C17H20F2N6O5/c1-16(28)10(30-13(27)7-3-2-4-8(18)11(7)19)5-24-14(20)22-9(6-26)12-17(16,24)25(29)15(21)23-12/h2-4,9-10,12,26,28-29H,5-6H2,1H3,(H2,20,22)(H2,21,23)
InChIKeyJYWLHNVLWUQJPW-UHFFFAOYSA-N
XLogP-1.67
TPSA170.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 5-1.67
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] 2,3-difluorobenzoate?
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] 2,3-difluorobenzoate (CID 123231348) is [2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2,3-difluorobenzoate.
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] 2,3-difluorobenzoate?
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] 2,3-difluorobenzoate is CC1(O)C(OC(=O)c2cccc(F)c2F)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] 2,3-difluorobenzoate?
The InChIKey is JYWLHNVLWUQJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O5/c1-16(28)10(30-13(27)7-3-2-4-8(18)11(7)19)5-24-14(20)22-9(6-26)12-17(16,24)25(29)15(21)23-12/h2-4,9-10,12,26,28-29H,5-6H2,1H3,(H2,20,22)(H2,21,23).
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] 2,3-difluorobenzoate?
[2,6-diamino-1,10-dihydroxy-4-(hydroxymethyl)-10-methyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] 2,3-difluorobenzoate has a molecular weight of 426.38 g/mol, XLogP of -1.67, 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] 2,3-difluorobenzoate is sourced from PubChem (CID 123231348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).