[4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate

C20H25N5O6 — CID 91521927

IUPAC[4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate
SMILESCC1=NC2C(COC(N)=O)N=C(C)N3CC(OC(=O)c4ccccc4)C(C)(O)C23N1O
InChIInChI=1S/C20H25N5O6/c1-11-22-14(10-30-18(21)27)16-20(25(29)12(2)23-16)19(3,28)15(9-24(11)20)31-17(26)13-7-5-4-6-8-13/h4-8,14-16,28-29H,9-10H2,1-3H3,(H2,21,27)
InChIKeyMGPSZFQVWUSESY-UHFFFAOYSA-N
MW431.45 g/mol
LogP0.36
Rot. Bonds4

About [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate

[4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate (PubChem CID 91521927) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate.

Molecular Properties

Compound Name[4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate
PubChem CID91521927
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name[4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate
SMILESCC1=NC2C(COC(N)=O)N=C(C)N3CC(OC(=O)c4ccccc4)C(C)(O)C23N1O
InChIInChI=1S/C20H25N5O6/c1-11-22-14(10-30-18(21)27)16-20(25(29)12(2)23-16)19(3,28)15(9-24(11)20)31-17(26)13-7-5-4-6-8-13/h4-8,14-16,28-29H,9-10H2,1-3H3,(H2,21,27)
InChIKeyMGPSZFQVWUSESY-UHFFFAOYSA-N
XLogP0.36
TPSA150.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate?
The IUPAC name of [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate (CID 91521927) is [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate.
What is the SMILES notation for [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate?
The canonical SMILES for [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate is CC1=NC2C(COC(N)=O)N=C(C)N3CC(OC(=O)c4ccccc4)C(C)(O)C23N1O.
What is the InChIKey of [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate?
The InChIKey is MGPSZFQVWUSESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-11-22-14(10-30-18(21)27)16-20(25(29)12(2)23-16)19(3,28)15(9-24(11)20)31-17(26)13-7-5-4-6-8-13/h4-8,14-16,28-29H,9-10H2,1-3H3,(H2,21,27).
What are the key properties of [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate?
[4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate has a molecular weight of 431.45 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamoyloxymethyl)-1,10-dihydroxy-2,6,10-trimethyl-3a,4,8,9-tetrahydropyrrolo[1,2-c]purin-9-yl] benzoate is sourced from PubChem (CID 91521927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).