[4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate

C19H23N5O5 — CID 91485264

IUPAC[4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate
SMILESCC1=NC2C(COC(N)=O)N=C(C)N3CC(OC(=O)c4ccccc4)C(O)C23N1
InChIInChI=1S/C19H23N5O5/c1-10-21-15-13(9-28-18(20)27)22-11(2)24-8-14(16(25)19(15,24)23-10)29-17(26)12-6-4-3-5-7-12/h3-7,13-16,25H,8-9H2,1-2H3,(H2,20,27)(H,21,23)
InChIKeyDAZWDJASUABKGI-UHFFFAOYSA-N
MW401.42 g/mol
LogP-0.13
Rot. Bonds4

About [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate

[4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate (PubChem CID 91485264) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate.

Molecular Properties

Compound Name[4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate
PubChem CID91485264
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name[4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate
SMILESCC1=NC2C(COC(N)=O)N=C(C)N3CC(OC(=O)c4ccccc4)C(O)C23N1
InChIInChI=1S/C19H23N5O5/c1-10-21-15-13(9-28-18(20)27)22-11(2)24-8-14(16(25)19(15,24)23-10)29-17(26)12-6-4-3-5-7-12/h3-7,13-16,25H,8-9H2,1-2H3,(H2,20,27)(H,21,23)
InChIKeyDAZWDJASUABKGI-UHFFFAOYSA-N
XLogP-0.13
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate?
The IUPAC name of [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate (CID 91485264) is [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate.
What is the SMILES notation for [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate?
The canonical SMILES for [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate is CC1=NC2C(COC(N)=O)N=C(C)N3CC(OC(=O)c4ccccc4)C(O)C23N1.
What is the InChIKey of [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate?
The InChIKey is DAZWDJASUABKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-10-21-15-13(9-28-18(20)27)22-11(2)24-8-14(16(25)19(15,24)23-10)29-17(26)12-6-4-3-5-7-12/h3-7,13-16,25H,8-9H2,1-2H3,(H2,20,27)(H,21,23).
What are the key properties of [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate?
[4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate has a molecular weight of 401.42 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamoyloxymethyl)-10-hydroxy-2,6-dimethyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl] benzoate is sourced from PubChem (CID 91485264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).