[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate

C27H26IN5O4 — CID 139922916

IUPAC[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1C[C@@H](n2cnc3c(I)nc(N)nc32)[C@@H]1COC(=O)c1ccccc1C
InChIInChI=1S/C27H26IN5O4/c1-15-7-3-5-9-18(15)25(34)36-12-17-11-21(33-14-30-22-23(28)31-27(29)32-24(22)33)20(17)13-37-26(35)19-10-6-4-8-16(19)2/h3-10,14,17,20-21H,11-13H2,1-2H3,(H2,29,31,32)/t17-,20-,21-/m1/s1
InChIKeyPHBRIEKQXYIYOU-DUXKGJEZSA-N
MW611.44 g/mol
LogP4.52
Rot. Bonds7

About [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate

[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate (PubChem CID 139922916) has the molecular formula C27H26IN5O4 and a molecular weight of 611.44 g/mol. Its IUPAC name is [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
PubChem CID139922916
Molecular FormulaC27H26IN5O4
Molecular Weight611.44 g/mol
Exact Mass611.10
IUPAC Name[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1C[C@@H](n2cnc3c(I)nc(N)nc32)[C@@H]1COC(=O)c1ccccc1C
InChIInChI=1S/C27H26IN5O4/c1-15-7-3-5-9-18(15)25(34)36-12-17-11-21(33-14-30-22-23(28)31-27(29)32-24(22)33)20(17)13-37-26(35)19-10-6-4-8-16(19)2/h3-10,14,17,20-21H,11-13H2,1-2H3,(H2,29,31,32)/t17-,20-,21-/m1/s1
InChIKeyPHBRIEKQXYIYOU-DUXKGJEZSA-N
XLogP4.52
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate?
The IUPAC name of [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate (CID 139922916) is [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate.
What is the SMILES notation for [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate?
The canonical SMILES for [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OC[C@H]1C[C@@H](n2cnc3c(I)nc(N)nc32)[C@@H]1COC(=O)c1ccccc1C.
What is the InChIKey of [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate?
The InChIKey is PHBRIEKQXYIYOU-DUXKGJEZSA-N. The full InChI is InChI=1S/C27H26IN5O4/c1-15-7-3-5-9-18(15)25(34)36-12-17-11-21(33-14-30-22-23(28)31-27(29)32-24(22)33)20(17)13-37-26(35)19-10-6-4-8-16(19)2/h3-10,14,17,20-21H,11-13H2,1-2H3,(H2,29,31,32)/t17-,20-,21-/m1/s1.
What are the key properties of [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate?
[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate has a molecular weight of 611.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate is sourced from PubChem (CID 139922916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).