6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine

C19H19ClN4O — CID 10428256

IUPAC6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine
SMILESClc1ncnc2ncn([C@H]3CC[C@]4(COCc5ccccc5)C[C@H]34)c12
InChIInChI=1S/C19H19ClN4O/c20-17-16-18(22-11-21-17)23-12-24(16)15-6-7-19(8-14(15)19)10-25-9-13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15+,19-/m1/s1
InChIKeyKVTKGTXOABEKRY-ZRGWGRIASA-N
MW354.84 g/mol
LogP4.04
Rot. Bonds5

About 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine

6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine (PubChem CID 10428256) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine.

Molecular Properties

Compound Name6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine
PubChem CID10428256
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine
SMILESClc1ncnc2ncn([C@H]3CC[C@]4(COCc5ccccc5)C[C@H]34)c12
InChIInChI=1S/C19H19ClN4O/c20-17-16-18(22-11-21-17)23-12-24(16)15-6-7-19(8-14(15)19)10-25-9-13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15+,19-/m1/s1
InChIKeyKVTKGTXOABEKRY-ZRGWGRIASA-N
XLogP4.04
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine?
The IUPAC name of 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine (CID 10428256) is 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine.
What is the SMILES notation for 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine?
The canonical SMILES for 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine is Clc1ncnc2ncn([C@H]3CC[C@]4(COCc5ccccc5)C[C@H]34)c12.
What is the InChIKey of 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine?
The InChIKey is KVTKGTXOABEKRY-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H19ClN4O/c20-17-16-18(22-11-21-17)23-12-24(16)15-6-7-19(8-14(15)19)10-25-9-13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15+,19-/m1/s1.
What are the key properties of 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine?
6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine has a molecular weight of 354.84 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine is sourced from PubChem (CID 10428256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).